Pub Date : 2022-11-07DOI: 10.54565/jphcfum.1193117
Tankut Ates, S. Keser, N. Bulut, O. Kaygili
This work aims to explain the effects of sonication periods, ranging from 0 to 4 h with a step of 1 h, on the morphology and structural properties of Ni-doped hydroxyapatites at a constant amount of 0.4 at.%. The lattice parameters, crystallinity, and crystallite size were affected by the sonication time. Among the sonicated samples, it was observed that the increasing sonication period reduced the c/a ratio. It was also found that the morphology was affected by the ultrasonication duration.
{"title":"The effects of duration of ultrasonication on the morphology and structural properties of Ni-doped hydroxyapatite structure","authors":"Tankut Ates, S. Keser, N. Bulut, O. Kaygili","doi":"10.54565/jphcfum.1193117","DOIUrl":"https://doi.org/10.54565/jphcfum.1193117","url":null,"abstract":"This work aims to explain the effects of sonication periods, ranging from 0 to 4 h with a step of 1 h, on the morphology and structural properties of Ni-doped hydroxyapatites at a constant amount of 0.4 at.%. The lattice parameters, crystallinity, and crystallite size were affected by the sonication time. Among the sonicated samples, it was observed that the increasing sonication period reduced the c/a ratio. It was also found that the morphology was affected by the ultrasonication duration.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"107 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134542100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-11-07DOI: 10.54565/jphcfum.1192938
S. Keser, Fatma Keser, S. Tekin, I. Türkoǧlu, O. Kaygili, Ersin Demir, Prof. Dr. Ökkeş Yilmaz, S. Sandal, S. Kırbağ, M. Karatepe
W. orientalis is a one-year herbaceous plant, located in the Lamiaceae family, and is called Ballıbaba in Turkish. In the presented study, the antimicrobial and anticancer properties of flowers extracts of endemic W. orientalis were investigated for the first time. Also, it was investigated the antiradical activity and phytochemical contents of this plant extracts. According to our study results, endemic W. orientalis flowers extract show very high anticancer activity against MCF-7, HCT-116 and LNCaP cancer cell lines, high antiradical activity against ABTS radicals, and effective antimicrobial activity against some microorganism caused infection in humans. In conclusion, endemic W. orientalis can be used as an anticancer and antimicrobial agent and this plant can be the subject of further studies in the field of herbal medicine.
{"title":"In vitro anticancer, antimicrobial and antiradical properties and bioactive compounds of endemic Wiedemannia orientalis Fisch. & Mey. flowers","authors":"S. Keser, Fatma Keser, S. Tekin, I. Türkoǧlu, O. Kaygili, Ersin Demir, Prof. Dr. Ökkeş Yilmaz, S. Sandal, S. Kırbağ, M. Karatepe","doi":"10.54565/jphcfum.1192938","DOIUrl":"https://doi.org/10.54565/jphcfum.1192938","url":null,"abstract":"W. orientalis is a one-year herbaceous plant, located in the Lamiaceae family, and is called Ballıbaba in Turkish. In the presented study, the antimicrobial and anticancer properties of flowers extracts of endemic W. orientalis were investigated for the first time. Also, it was investigated the antiradical activity and phytochemical contents of this plant extracts. According to our study results, endemic W. orientalis flowers extract show very high anticancer activity against MCF-7, HCT-116 and LNCaP cancer cell lines, high antiradical activity against ABTS radicals, and effective antimicrobial activity against some microorganism caused infection in humans. In conclusion, endemic W. orientalis can be used as an anticancer and antimicrobial agent and this plant can be the subject of further studies in the field of herbal medicine.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"61 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129575640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-11-03DOI: 10.54565/jphcfum.1159287
G. Ateş, Ecem Özen Öner, M. Kanca
Shape memory alloys are known for their ability to return to their original shape under the influence of external factors (temperature, magnetic field and mechanical stress). Although NiTi-based alloys come to mind first when the shape memory effect is mentioned, CuAl-based alloys are very popular alternatives. The low cost of copper-based alloys is the biggest reason to study. In this study, the heat treatment effects of Cu-Al-X (X: Cr, Ti) (% weight) on some thermodynamic parameters, crystal structure and microstructure of shape memory alloy were investigated at three different temperatures (973 K, 1073 K and 1173 K). The changes in the thermal transformation of the samples were determined by DSC (Differential Scanning Calorimetry) and the changes in the crystal structure were determined by X-ray diffraction (XRD), Scanning Electron Microscope (SEM) and optical microscope device. According to DSC measurement, the temperature hysteresis of the samples decreased after the heat treatment. Besides, as the entropy change decreased, the thermal stability of the samples increased. It can be seen that the particle size of the CuAlCr alloy decreased with increasing temperature. The particle size of the CuAlTi alloy increased with increasing temperature. SEM and optical images showed that chromium (Cr) was more dissolved in the alloy compared to titanium (Ti) into CuAl alloy.
{"title":"Influence of heat treatment on the phase transformation, thermodynamical parameters, crystal microstructure, and of Cu-Al-X (X: Cr, Ti) shape memory alloys","authors":"G. Ateş, Ecem Özen Öner, M. Kanca","doi":"10.54565/jphcfum.1159287","DOIUrl":"https://doi.org/10.54565/jphcfum.1159287","url":null,"abstract":"Shape memory alloys are known for their ability to return to their original shape under the influence of external factors (temperature, magnetic field and mechanical stress). Although NiTi-based alloys come to mind first when the shape memory effect is mentioned, CuAl-based alloys are very popular alternatives. The low cost of copper-based alloys is the biggest reason to study. In this study, the heat treatment effects of Cu-Al-X (X: Cr, Ti) (% weight) on some thermodynamic parameters, crystal structure and microstructure of shape memory alloy were investigated at three different temperatures (973 K, 1073 K and 1173 K). The changes in the thermal transformation of the samples were determined by DSC (Differential Scanning Calorimetry) and the changes in the crystal structure were determined by X-ray diffraction (XRD), Scanning Electron Microscope (SEM) and optical microscope device. According to DSC measurement, the temperature hysteresis of the samples decreased after the heat treatment. Besides, as the entropy change decreased, the thermal stability of the samples increased. It can be seen that the particle size of the CuAlCr alloy decreased with increasing temperature. The particle size of the CuAlTi alloy increased with increasing temperature. SEM and optical images showed that chromium (Cr) was more dissolved in the alloy compared to titanium (Ti) into CuAl alloy.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"27 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121107888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-09-22DOI: 10.54565/jphcfum.1143673
H. Qadr, D. Mamand
The primary aim of this evaluation is to define the radiation level on performing the measurement quantitatively. Three different methods were applied during this process, including simulating by FORTRAN code, measuring by Geiger Muller Counter and calculating with the activity data we had obtained. The simulation provided us an initial value range the radiation would lie in prior to our real operation. It acted as a guide. Measuring the dose rate by handheld Geiger Muller Counter provided the real radiation level during the experiment and can be used to reconfirm the safety condition of the experiment attendant. However, due to the fact that only copper sample from 9 MeV was detected by the Geiger Muller Counter, situation for other energy levels would be predicted by the calculation attempt. We also tried to build a calculation method that could be used more widely.
{"title":"Monte Carlo calculation of absorbed dose under MeV proton irradiation","authors":"H. Qadr, D. Mamand","doi":"10.54565/jphcfum.1143673","DOIUrl":"https://doi.org/10.54565/jphcfum.1143673","url":null,"abstract":"The primary aim of this evaluation is to define the radiation level on performing the measurement quantitatively. Three different methods were applied during this process, including simulating by FORTRAN code, measuring by Geiger Muller Counter and calculating with the activity data we had obtained. The simulation provided us an initial value range the radiation would lie in prior to our real operation. It acted as a guide. Measuring the dose rate by handheld Geiger Muller Counter provided the real radiation level during the experiment and can be used to reconfirm the safety condition of the experiment attendant. However, due to the fact that only copper sample from 9 MeV was detected by the Geiger Muller Counter, situation for other energy levels would be predicted by the calculation attempt. We also tried to build a calculation method that could be used more widely.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"28 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127392751","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-08-30DOI: 10.54565/jphcfum.1143395
Ş. Berk
Organoids are miniature forms of organs to demonstrate spatio-temporal cellular structure and tissue function. The organoids creation revolutionized developmental biology and provided the opportunity to study and modify human development and disease in laboratory setting. Recently, new biomaterial-guided culture systems have represented the versatility for designing and producing of organoids in a constant and reproducible manner. Since 2D cell culture models often lack in vivo tissue architecture, recent detailed research has allowed many 3D culture models development demonstrating the characteristics of in vivo organ structure and function. Organoid models are able to create 3D structures complex that maintain multiple cell types and also hide the relevant organ functions in vivo, and therefore, the development of organoids in particular has revolutionized developmental biology, disease modeling, and drug discovery. The new biomaterials production has been important for development of in vitro 3D models. Further work with biomaterials has been on the creation of hybrid polymers that combine the advantages of both synthetic and natural polymers to take place of communal materials such as Matrigel and polydimethylsiloxane (PDMS). The creation of 3D culture systems has also revolutionized in vitro drug testing. Furthermore, recreating the three-dimensional environment of tumors and the functional arrangement of cancer cells has been a major motivation for developing new tumor models. Under defined culture conditions, cancer cells can form three-dimensional structures known as spheroids and advances in development of embryonic to self-organize into three-dimensional cultures known as organoids. These newly designed biomaterials using for tumor modeling will make an important contribution to understand the main mechanisms of cancer.
{"title":"Biomaterials for Organoid Modeling and Tumor Spheroids","authors":"Ş. Berk","doi":"10.54565/jphcfum.1143395","DOIUrl":"https://doi.org/10.54565/jphcfum.1143395","url":null,"abstract":"Organoids are miniature forms of organs to demonstrate spatio-temporal cellular structure and tissue function. The organoids creation revolutionized developmental biology and provided the opportunity to study and modify human development and disease in laboratory setting. Recently, new biomaterial-guided culture systems have represented the versatility for designing and producing of organoids in a constant and reproducible manner. Since 2D cell culture models often lack in vivo tissue architecture, recent detailed research has allowed many 3D culture models development demonstrating the characteristics of in vivo organ structure and function. Organoid models are able to create 3D structures complex that maintain multiple cell types and also hide the relevant organ functions in vivo, and therefore, the development of organoids in particular has revolutionized developmental biology, disease modeling, and drug discovery. \u0000The new biomaterials production has been important for development of in vitro 3D models. Further work with biomaterials has been on the creation of hybrid polymers that combine the advantages of both synthetic and natural polymers to take place of communal materials such as Matrigel and polydimethylsiloxane (PDMS). The creation of 3D culture systems has also revolutionized in vitro drug testing. Furthermore, recreating the three-dimensional environment of tumors and the functional arrangement of cancer cells has been a major motivation for developing new tumor models. Under defined culture conditions, cancer cells can form three-dimensional structures known as spheroids and advances in development of embryonic to self-organize into three-dimensional cultures known as organoids. These newly designed biomaterials using for tumor modeling will make an important contribution to understand the main mechanisms of cancer.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"100 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130679654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-06-14DOI: 10.54565/jphcfum.1121438
P. Koparir
Abstract: Two newly thiazole (1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(4-nitrophenyl)thiourea and 1-(4-methoxyphenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea were synthesise. The molecular formula was characterized using Fourier-Transform Infrared (FT-IR) spectroscopy and Nuclear Magnetic Resonance (NMR). Theoretical vibration was calculated using Gaussian 09W software, and corrosion inhibiting activity was calculated using quantum chemical calculations. Furthermore, the GaussView 5.0 package on the B3LYP/6-311G(d,p) method was used to calculate the energy of the highest occupied molecular orbital (EHOMO), the energy lowest unoccupied molecular orbital (ELUMO)the energy gap (E = ELUMO - EHOMO), the dipole moment (µ), and the percent of transmitted electrons (ΔN). Based on the results of inhibitor activity, other molecular properties such as hardness (ɳ), softness (σ), and electronegativity (χ) were calculated. Quantum chemical calculations were used to predict the corrosion inhibiting activities of the derivatives. As a result, the corrosion inhibitor behavior can be predicted without the need for an experimental study. The results show a strong relationship between organic-based corrosion inhibitors and the process's quantum chemical parameters.
{"title":"Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives","authors":"P. Koparir","doi":"10.54565/jphcfum.1121438","DOIUrl":"https://doi.org/10.54565/jphcfum.1121438","url":null,"abstract":"Abstract: Two newly thiazole (1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(4-nitrophenyl)thiourea and 1-(4-methoxyphenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea were synthesise. The molecular formula was characterized using Fourier-Transform Infrared (FT-IR) spectroscopy and Nuclear Magnetic Resonance (NMR). Theoretical vibration was calculated using Gaussian 09W software, and corrosion inhibiting activity was calculated using quantum chemical calculations. Furthermore, the GaussView 5.0 package on the B3LYP/6-311G(d,p) method was used to calculate the energy of the highest occupied molecular orbital (EHOMO), the energy lowest unoccupied molecular orbital (ELUMO)the energy gap (E = ELUMO - EHOMO), the dipole moment (µ), and the percent of transmitted electrons (ΔN). Based on the results of inhibitor activity, other molecular properties such as hardness (ɳ), softness (σ), and electronegativity (χ) were calculated. Quantum chemical calculations were used to predict the corrosion inhibiting activities of the derivatives. As a result, the corrosion inhibitor behavior can be predicted without the need for an experimental study. The results show a strong relationship between organic-based corrosion inhibitors and the process's quantum chemical parameters.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"28 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128124242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-06-08DOI: 10.54565/jphcfum.1121687
Arzu ETKESER AKTAŞ, R. Omer, M. Koparır
This study was synthesized: 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-phenylthiourea and 1-(4-chlorophenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea. Fourier-Transform Infrared (FT-IR) spectroscopy and Nuclear Magnetic Resonance (NMR) were used to characterize the molecular formula. Theoretical vibration was computed with Gaussian 09W software, and corrosion inhibiting activity was computed with quantum chemical calculations. Furthermore, the GaussView 5.0 package was used on the B3LYP/6-311G(d,p) method to calculate the energy of the highest occupied molecular orbital (EHOMO), the energy of the lower occupied molecular orbital, energy gap (ΔE = ELUMO - EHOMO), the dipole moment (µ), and the percent of transmitted electrons (ΔN). Other molecular properties such as hardness (ɳ), softness (σ), and electronegativity (χ) were calculated based on the results of inhibitor activity. The corrosion inhibiting activities of the derivatives were predicted using quantum chemical calculations. As a result, the corrosion inhibitor behavior can be predicted without the need for an experimental study. The results show a strong relationship between organic-based corrosion inhibitors and the process's quantum chemical parameters.
{"title":"Synthesis, Characterization and Theoretical Anti-Corrosion Study for Substitute Thiazole Contained Cyclobutane Ring","authors":"Arzu ETKESER AKTAŞ, R. Omer, M. Koparır","doi":"10.54565/jphcfum.1121687","DOIUrl":"https://doi.org/10.54565/jphcfum.1121687","url":null,"abstract":"This study was synthesized: 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-phenylthiourea and 1-(4-chlorophenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea. Fourier-Transform Infrared (FT-IR) spectroscopy and Nuclear Magnetic Resonance (NMR) were used to characterize the molecular formula. Theoretical vibration was computed with Gaussian 09W software, and corrosion inhibiting activity was computed with quantum chemical calculations. Furthermore, the GaussView 5.0 package was used on the B3LYP/6-311G(d,p) method to calculate the energy of the highest occupied molecular orbital (EHOMO), the energy of the lower occupied molecular orbital, energy gap (ΔE = ELUMO - EHOMO), the dipole moment (µ), and the percent of transmitted electrons (ΔN). Other molecular properties such as hardness (ɳ), softness (σ), and electronegativity (χ) were calculated based on the results of inhibitor activity. The corrosion inhibiting activities of the derivatives were predicted using quantum chemical calculations. As a result, the corrosion inhibitor behavior can be predicted without the need for an experimental study. The results show a strong relationship between organic-based corrosion inhibitors and the process's quantum chemical parameters.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"10 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116824843","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-05-25DOI: 10.54565/jphcfum.1095968
A. bello, A. Hamisu, Naziru Muhammad Alhassan
Numerous approaches have been investigated for the development of cheaper and more effective technologies to improve the quality of industrial effluent. However, adsorption has been one of the most simplest and economical remediation technology in the treatment of wastewaters. In this study, commercial alumina beads (Al-beads) were utilized for the adsorption of Eriochrome Black T dye. The adsorption process was optimized using the RSM model by Box-Behnken Design (BBD). From the optimization result, the most influential variables are; the initial dye concentration, the interaction between adsorbent dosage with itself, and that of adsorbent dosage with initial dye concentration. The R2 value of 0.7743 implies that 77.43% on the percent dye removal could be due to the variation in the independent variable. Whereas the Adeq. precision of 6.493, and lack of fit (0.92) implies the model can be used to navigate the design space. Up to 98.28%, dye removal was attained using the Al-beads under the conditions; pH of 12.39, adsorbent dosage (1.25 g), and initial dye concentration (175 ppm). The sorption data indicated that the adsorption process was fitted to Freundlich and Temkin isotherm models, while for the kinetics study, the pseudo-second-order model was the best fit. Furthermore, the adsorption mechanism was found to be governed majorly by intra-particle diffusion with some contribution from external mass transfer diffusion.
{"title":"KINETICS STUDY OF BBD OPTIMIZED ADSORPTION OF ERIOCHROME BLACK T DYE USING ALUMINA BEADS","authors":"A. bello, A. Hamisu, Naziru Muhammad Alhassan","doi":"10.54565/jphcfum.1095968","DOIUrl":"https://doi.org/10.54565/jphcfum.1095968","url":null,"abstract":"Numerous approaches have been investigated for the development of cheaper and more effective technologies to improve the quality of industrial effluent. However, adsorption has been one of the most simplest and economical remediation technology in the treatment of wastewaters. In this study, commercial alumina beads (Al-beads) were utilized for the adsorption of Eriochrome Black T dye. The adsorption process was optimized using the RSM model by Box-Behnken Design (BBD). From the optimization result, the most influential variables are; the initial dye concentration, the interaction between adsorbent dosage with itself, and that of adsorbent dosage with initial dye concentration. The R2 value of 0.7743 implies that 77.43% on the percent dye removal could be due to the variation in the independent variable. Whereas the Adeq. precision of 6.493, and lack of fit (0.92) implies the model can be used to navigate the design space. Up to 98.28%, dye removal was attained using the Al-beads under the conditions; pH of 12.39, adsorbent dosage (1.25 g), and initial dye concentration (175 ppm). The sorption data indicated that the adsorption process was fitted to Freundlich and Temkin isotherm models, while for the kinetics study, the pseudo-second-order model was the best fit. Furthermore, the adsorption mechanism was found to be governed majorly by intra-particle diffusion with some contribution from external mass transfer diffusion.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"27 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128065786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-04-18DOI: 10.54565/jphcfum.1090661
R. Omer, L. Ahmed, I. Qader, P. Koparir
Carmustine and lomustine nitrosoureas disintegrate to produce reactive intermediates that serve as classic alkylating agents in the body. Carmustine is given intravenously, while lomustine is administered orally. They both act as anti-cancer drugs; both could be used to treat brain tumors. To know the correct synthesis and reactivity of the molecules, structural analysis is very important. This research indicates the characterization of carmustine and lomustine drugs by quantum chemical measurements. The aforementioned compounds were optimized and the bandgap energies were calculated using DFT and HF methods at various basis sets. For all calculations, the B3LYP/6-311++G level has been chosen. For the two molecules, some parameters such as bond length, bond angle, and dihedral angle were calculated. Also, HOMO – LUMO energies were calculated to predict the more reactive molecule; the calculations included ionization potential, electron affinity, electronegativity, dipole moment properties, chemical hardness, and chemical softness. Moreover, electrostatic molecular potentials and Mulliken atomic charges were also described. All calculation results showed that lomustine is more reactive compared to carmustine.
{"title":"Theoretical Analysis of the Reactivity of Carmustine and Lomustine Drugs","authors":"R. Omer, L. Ahmed, I. Qader, P. Koparir","doi":"10.54565/jphcfum.1090661","DOIUrl":"https://doi.org/10.54565/jphcfum.1090661","url":null,"abstract":"Carmustine and lomustine nitrosoureas disintegrate to produce reactive intermediates that serve as classic alkylating agents in the body. Carmustine is given intravenously, while lomustine is administered orally. They both act as anti-cancer drugs; both could be used to treat brain tumors. To know the correct synthesis and reactivity of the molecules, structural analysis is very important. This research indicates the characterization of carmustine and lomustine drugs by quantum chemical measurements. The aforementioned compounds were optimized and the bandgap energies were calculated using DFT and HF methods at various basis sets. For all calculations, the B3LYP/6-311++G level has been chosen. For the two molecules, some parameters such as bond length, bond angle, and dihedral angle were calculated. Also, HOMO – LUMO energies were calculated to predict the more reactive molecule; the calculations included ionization potential, electron affinity, electronegativity, dipole moment properties, chemical hardness, and chemical softness. Moreover, electrostatic molecular potentials and Mulliken atomic charges were also described. All calculation results showed that lomustine is more reactive compared to carmustine.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122240613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-04-15DOI: 10.54565/jphcfum.1092855
A. Hssain
The spectroscopic and optoelectronic investigations of (hydroxyl-2-propyl)-1-methyl-2-nitro-5-imidazole (secnidazole, C_7 H_11 N_3 O_3) molecule were performed using C13 and H1 NMR chemical shifts, FT-IR spectroscopies. Molecular geometric optimizations, HOMO-LUMO properties and molecular electrostatic potential (MPE) were studied using B3LYP functional in DFT method at the cc-pVDZ basis set. UV-Vis spectra of the titled molecule in several solvents (water, dimethyl sulfoxide (DMSO), nitromethane, acetone, and tetrahydrofuran (THF) were investigated theoretically with the aforementioned model method. The solvents have an effective role in the optoelectronic properties of the secnidazole molecule. From non-polar to polar solvents, the (HOMO and LUMO) bandgap energy of secnidazole was found to be decreased except THF solvent. Furthermore, the research aims at investigating the medium effects on solvation free energy, polarizability, dipole moment, first-order hyper-polarizability as well as several molecular properties such as chemical potential, electronegativity, chemical hardness and softness, electrophilicity index of secnidazole (SNZ). The aforementioned method and basis set was used for all kinds of computations in the gas phase and solution. The Solvation Model on Density (SMD) was applied to the aforementioned solvent systems to calculate the solvent polarity effect on dipole moment, free energy, and molecular properties of the (SNZ) molecule. The free energies have gradually increased with a decrease in the solvent dielectric constant i.e. as solvent polarity decreases, the solvation energy increases. From polar to non-polar solvents, the dipole moment of secnidazole was found to be decreased. In various solvents, the dipole moment of secnidazole was greater than that of the gas phase. With the decrease of the solvent dielectric constant, the first-order hyperpolarizability and polarizability have also been decreased. Besides, electronegativity, the chemical potential, and electrophilicity index were decreased continuously from polar to non-polar solvent, except in THF. Secnidazole’s electronegativity, chemical potential, and electrophilicity index were higher in THF than in acetone. However, with increasing solvent polarity, chemical hardness decreased and the inverse relationship was noticed in the case of chemical softness. The obtaining results in this computational investigation may lead to a better understanding of the stability and reactivity of secnidazole and will be helpful for the use of the title compound as reaction intermediates and pharmaceuticals.
{"title":"DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents","authors":"A. Hssain","doi":"10.54565/jphcfum.1092855","DOIUrl":"https://doi.org/10.54565/jphcfum.1092855","url":null,"abstract":"The spectroscopic and optoelectronic investigations of (hydroxyl-2-propyl)-1-methyl-2-nitro-5-imidazole (secnidazole, C_7 H_11 N_3 O_3) molecule were performed using C13 and H1 NMR chemical shifts, FT-IR spectroscopies. Molecular geometric optimizations, HOMO-LUMO properties and molecular electrostatic potential (MPE) were studied using B3LYP functional in DFT method at the cc-pVDZ basis set. UV-Vis spectra of the titled molecule in several solvents (water, dimethyl sulfoxide (DMSO), nitromethane, acetone, and tetrahydrofuran (THF) were investigated theoretically with the aforementioned model method. The solvents have an effective role in the optoelectronic properties of the secnidazole molecule. From non-polar to polar solvents, the (HOMO and LUMO) bandgap energy of secnidazole was found to be decreased except THF solvent. Furthermore, the research aims at investigating the medium effects on solvation free energy, polarizability, dipole moment, first-order hyper-polarizability as well as several molecular properties such as chemical potential, electronegativity, chemical hardness and softness, electrophilicity index of secnidazole (SNZ). The aforementioned method and basis set was used for all kinds of computations in the gas phase and solution. The Solvation Model on Density (SMD) was applied to the aforementioned solvent systems to calculate the solvent polarity effect on dipole moment, free energy, and molecular properties of the (SNZ) molecule. The free energies have gradually increased with a decrease in the solvent dielectric constant i.e. as solvent polarity decreases, the solvation energy increases. From polar to non-polar solvents, the dipole moment of secnidazole was found to be decreased. In various solvents, the dipole moment of secnidazole was greater than that of the gas phase. With the decrease of the solvent dielectric constant, the first-order hyperpolarizability and polarizability have also been decreased. Besides, electronegativity, the chemical potential, and electrophilicity index were decreased continuously from polar to non-polar solvent, except in THF. Secnidazole’s electronegativity, chemical potential, and electrophilicity index were higher in THF than in acetone. However, with increasing solvent polarity, chemical hardness decreased and the inverse relationship was noticed in the case of chemical softness. The obtaining results in this computational investigation may lead to a better understanding of the stability and reactivity of secnidazole and will be helpful for the use of the title compound as reaction intermediates and pharmaceuticals.","PeriodicalId":196782,"journal":{"name":"Journal of Physical Chemistry and Functional Materials","volume":"79 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127300029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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