Pub Date : 2020-06-01DOI: 10.33945/sami/chemm.2020.4.8
A. Patel, H. M. Jadav, A. Vyas, Ajay I. Patel, Nilesh Patel, A. Chudasama
The aim of present study was to develop a simple, precise, accurate and reproducible spectrophotometric method for simultaneous determination of ramipril and amlodipine besylate by UV-visible spectrophotometer using the first order derivative method. According to our present knowledge, no first order derivative method was reported so far. Thus, in present study it was decided to carry out first order derivative method and it was validated in compliance with ICH (Q2 R1) guideline. Ramipril and amlodipine besylate showed absorbance at the working wavelength of 211.87 nm (zero crossing point of amlodipine besylate) and 254.34 nm (zero crossing point of ramipril) respectively using distilled water as a diluent. Linearity was established over the concentration range of 2-25 μg/mL and 2-50 μg/mL for ramipril and amlodipine besylate with correlation coefficient 0.999 and 0.998 respectively. Accuracy was obtained between 99.91-101.06% and 99.66-100.66% for ramipril and amlodipine besylate respectively. LOD were found to be 0.078 μg/mL and 0.059 μg/mL and LOQ were 0.239 μg/mL and 0.178 μg/mL for ramipril and amlodipine besylate respectively. The results revealed that the developed method is suitable for the routine analysis of determining of ramipril and amlodipine besylate in a tablet dosage form.
{"title":"Simultaneous Determination of Ramipril and Amlodipine Besylate in Tablet Dosage form by First Order Derivative Spectrophotometric Method","authors":"A. Patel, H. M. Jadav, A. Vyas, Ajay I. Patel, Nilesh Patel, A. Chudasama","doi":"10.33945/sami/chemm.2020.4.8","DOIUrl":"https://doi.org/10.33945/sami/chemm.2020.4.8","url":null,"abstract":"The aim of present study was to develop a simple, precise, accurate and reproducible spectrophotometric method for simultaneous determination of ramipril and amlodipine besylate by UV-visible spectrophotometer using the first order derivative method. According to our present knowledge, no first order derivative method was reported so far. Thus, in present study it was decided to carry out first order derivative method and it was validated in compliance with ICH (Q2 R1) guideline. Ramipril and amlodipine besylate showed absorbance at the working wavelength of 211.87 nm (zero crossing point of amlodipine besylate) and 254.34 nm (zero crossing point of ramipril) respectively using distilled water as a diluent. Linearity was established over the concentration range of 2-25 μg/mL and 2-50 μg/mL for ramipril and amlodipine besylate with correlation coefficient 0.999 and 0.998 respectively. Accuracy was obtained between 99.91-101.06% and 99.66-100.66% for ramipril and amlodipine besylate respectively. LOD were found to be 0.078 μg/mL and 0.059 μg/mL and LOQ were 0.239 μg/mL and 0.178 μg/mL for ramipril and amlodipine besylate respectively. The results revealed that the developed method is suitable for the routine analysis of determining of ramipril and amlodipine besylate in a tablet dosage form.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75663509","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 : 2020-06-01DOI: 10.33945/sami/chemm.2020.4.9
A. Bozorgian, S. Zarinabadi, A. Samimi
This study investigates the uptake of the nickel (II) metal ions from aqueous sources using the xanthan magnetic biocompatible nano-composites. The desired nano-sorbent was first synthesized, analysed, and evaluated by scanning electron microscope (SEM) and Fourier transform infrared spectroscopy and (FT-IR), then used as adsorbent for removing the nickel from aqueous solution. Then the effect of different parameters such as contact time, adsorbent amount, pH, initial concentration, and temperature on the adsorption rate was investigated. The equilibrium time for the stirring state was 60 min and the optimum adsorbent value was 0.1 g and the acidity of 4 was the best pH. The highest removal efficiency was obtained at 97.6%. The kinetic studies of nickel removal by the synthesized adsorbent were performed and the results obtained for batch experiments follow the pseudo-quadratic kinetic model with (R2=0.9987). Equilibrium adsorption studies also revealed that, the adsorption process was in better agreement with the Freundlich isotherm (R2=0.9978). The positive Gibbs free energy (15.08 KJ/mole-1) showed that the process was spontaneous. Also the entropy changes was positive (0.03 KJ/mole-1), indicated an increase in entropy during the adsorption process in the system. Therefore, the adsorption process was associated with increasing the disorder.
{"title":"Preparation of Xanthan Magnetic Biocompatible Nano-Composite for Removal of Ni^2+ from Aqueous Solution","authors":"A. Bozorgian, S. Zarinabadi, A. Samimi","doi":"10.33945/sami/chemm.2020.4.9","DOIUrl":"https://doi.org/10.33945/sami/chemm.2020.4.9","url":null,"abstract":"This study investigates the uptake of the nickel (II) metal ions from aqueous sources using the xanthan magnetic biocompatible nano-composites. The desired nano-sorbent was first synthesized, analysed, and evaluated by scanning electron microscope (SEM) and Fourier transform infrared spectroscopy and (FT-IR), then used as adsorbent for removing the nickel from aqueous solution. Then the effect of different parameters such as contact time, adsorbent amount, pH, initial concentration, and temperature on the adsorption rate was investigated. The equilibrium time for the stirring state was 60 min and the optimum adsorbent value was 0.1 g and the acidity of 4 was the best pH. The highest removal efficiency was obtained at 97.6%. The kinetic studies of nickel removal by the synthesized adsorbent were performed and the results obtained for batch experiments follow the pseudo-quadratic kinetic model with (R2=0.9987). Equilibrium adsorption studies also revealed that, the adsorption process was in better agreement with the Freundlich isotherm (R2=0.9978). The positive Gibbs free energy (15.08 KJ/mole-1) showed that the process was spontaneous. Also the entropy changes was positive (0.03 KJ/mole-1), indicated an increase in entropy during the adsorption process in the system. Therefore, the adsorption process was associated with increasing the disorder.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89259820","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 : 2020-06-01DOI: 10.33945/sami/chemm.2020.4.1
I. Abdurrahman, Yang Cai-Xiab
In this work, four fatty acid derivatives including, methyl tritriacont-17-en-1-oate 1, (9Z, 12Z)-ethyl octadeca-9,12-dienoate 2, stearic acid 3, and 21-acetyl tetracosanoic acid 4 were isolated from acetone extract of the stem barks of Albizia amara by chromatographic separation [TLC and CC]. The structures of the isolated compounds were established on the basis of extensive spectroscopic studies including 1D, 2D-NM, and MS analysis, and compared with literature. Compound 1, 2 and 3 were reported first time from the Albizia genus and compound 4 was a new phytoconstituent isolated for the first time from plant sources.
{"title":"Isolation and Characterization of Fatty Acid Derivatives from the Stem Barks of Albizia Amara (Fabaceae), Sudanese Medicinal Plant","authors":"I. Abdurrahman, Yang Cai-Xiab","doi":"10.33945/sami/chemm.2020.4.1","DOIUrl":"https://doi.org/10.33945/sami/chemm.2020.4.1","url":null,"abstract":"In this work, four fatty acid derivatives including, methyl tritriacont-17-en-1-oate 1, (9Z, 12Z)-ethyl octadeca-9,12-dienoate 2, stearic acid 3, and 21-acetyl tetracosanoic acid 4 were isolated from acetone extract of the stem barks of Albizia amara by chromatographic separation [TLC and CC]. The structures of the isolated compounds were established on the basis of extensive spectroscopic studies including 1D, 2D-NM, and MS analysis, and compared with literature. Compound 1, 2 and 3 were reported first time from the Albizia genus and compound 4 was a new phytoconstituent isolated for the first time from plant sources.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86110700","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 : 2020-06-01DOI: 10.33945/sami/chemm.2020.4.11
Batoul Maki̇abadi̇, M. Zakari̇anezhad, Fahimeh Koorkinejad, H. Mehdizadeh
In this work, stepwise reaction mechanism of the [2+3] cycloaddition reaction among alkyl isocyanides (contains tert-butyl isocyanide, cyclo hexyl isocyanide) with dialkyl acetylenedicarboxylate (contains dimethyl acetylenedicarboxylate, diethyl acetylenedicarboxylate and di-tert-butyl acetylenedicarboxylate) at the presence of acetic anhydride was investigated both in the gas phase and in solvent was studied theoretically. The potential energy of all structures participated in the reaction path was evaluated. The geometry of all the structures participated during the reaction path, the rate-determining step, and potential competitive routes during the reaction coordinate were evaluated. Also, dielectric constant effect of the solvent, the effect of substituted alkyl groups on the potential energy surfaces, and the best product configuration were investigated based upon the quantum mechanical calculations. For better understanding of the molecular interaction, the natural bond orbital method (NBO) and AIM analysis were applied. The results indicated that, the first step of the reaction was recognized as rate-determining step and the reaction rate was predicted to be dependent on the concentration of alkyl isocyanides and dialkyl acetylenedicarboxylate. It was also found that, the electron donating of different alkyl groups was not the main factor for the variation in the potential energy surfaces of the reaction; however, the steric factor of the bulky alkyl groups participating in the reaction path was found to be the main factor.
{"title":"Theoretical Study of the Reaction Among Isocyanide, Dialkyl Acetylenedicarboxylate and Acetic Anhydride: The Investigation of the Reaction","authors":"Batoul Maki̇abadi̇, M. Zakari̇anezhad, Fahimeh Koorkinejad, H. Mehdizadeh","doi":"10.33945/sami/chemm.2020.4.11","DOIUrl":"https://doi.org/10.33945/sami/chemm.2020.4.11","url":null,"abstract":"In this work, stepwise reaction mechanism of the [2+3] cycloaddition reaction among alkyl isocyanides (contains tert-butyl isocyanide, cyclo hexyl isocyanide) with dialkyl acetylenedicarboxylate (contains dimethyl acetylenedicarboxylate, diethyl acetylenedicarboxylate and di-tert-butyl acetylenedicarboxylate) at the presence of acetic anhydride was investigated both in the gas phase and in solvent was studied theoretically. The potential energy of all structures participated in the reaction path was evaluated. The geometry of all the structures participated during the reaction path, the rate-determining step, and potential competitive routes during the reaction coordinate were evaluated. Also, dielectric constant effect of the solvent, the effect of substituted alkyl groups on the potential energy surfaces, and the best product configuration were investigated based upon the quantum mechanical calculations. For better understanding of the molecular interaction, the natural bond orbital method (NBO) and AIM analysis were applied. The results indicated that, the first step of the reaction was recognized as rate-determining step and the reaction rate was predicted to be dependent on the concentration of alkyl isocyanides and dialkyl acetylenedicarboxylate. It was also found that, the electron donating of different alkyl groups was not the main factor for the variation in the potential energy surfaces of the reaction; however, the steric factor of the bulky alkyl groups participating in the reaction path was found to be the main factor.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75022000","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 : 2020-06-01DOI: 10.33945/SAMI/CHEMM.2020.4.4
Wanisa Abdussalam-Mohammed, A. Ali, Asma Omar Errayes
This work provides an overview on applicability of 12 principles of green chemistry. Green chemistry is a term that indicates the creation of chemical products and procedures that reduces the use and production of harmful materials. The goals of green chemistry for protecting the environment can be achieved via several main directions. Some of them are bio-catalysis, use of alternative repeatable raw materials (biomass), alternative reaction solution (such as ionic liquids, supercritical fluids, water), alternative reaction circumstances (microwave activation) as well as to new photocatalytic reactions. Moreover, keep natural resources on earth without using harmful materials is the main objective of green chemistry. By changing patterns of consumption and production, steps are being taken to decrease the pollution and harmful waste, which considered being one of the important goals of green chemistry. Also, it was found that, it is so serious to develop alternative technologies that are safer for both human health and the environment to prevent any further damage to human health and the environment such as reducing release of dangerous chemicals to air leading to reduce damage to lungs. In addition, design safer chemical found to be a good opportunity to improve some chemical methods via producing cleaner and cheaper products in industrial processes when harmful chemicals are replacing with biological enzymes. For all the reasons outlined here, in this review, 12 principles of green chemistry are outlined with their applications, where shows how green chemistry reduces the impact of chemical processes on the environment and how their benefit can be achieved. And, also disadvantages of 12 principles are discussed, as well.
{"title":"Green Chemistry: Principles, Applications, and Disadvantages","authors":"Wanisa Abdussalam-Mohammed, A. Ali, Asma Omar Errayes","doi":"10.33945/SAMI/CHEMM.2020.4.4","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2020.4.4","url":null,"abstract":"This work provides an overview on applicability of 12 principles of green chemistry. Green chemistry is a term that indicates the creation of chemical products and procedures that reduces the use and production of harmful materials. The goals of green chemistry for protecting the environment can be achieved via several main directions. Some of them are bio-catalysis, use of alternative repeatable raw materials (biomass), alternative reaction solution (such as ionic liquids, supercritical fluids, water), alternative reaction circumstances (microwave activation) as well as to new photocatalytic reactions. Moreover, keep natural resources on earth without using harmful materials is the main objective of green chemistry. By changing patterns of consumption and production, steps are being taken to decrease the pollution and harmful waste, which considered being one of the important goals of green chemistry. Also, it was found that, it is so serious to develop alternative technologies that are safer for both human health and the environment to prevent any further damage to human health and the environment such as reducing release of dangerous chemicals to air leading to reduce damage to lungs. In addition, design safer chemical found to be a good opportunity to improve some chemical methods via producing cleaner and cheaper products in industrial processes when harmful chemicals are replacing with biological enzymes. For all the reasons outlined here, in this review, 12 principles of green chemistry are outlined with their applications, where shows how green chemistry reduces the impact of chemical processes on the environment and how their benefit can be achieved. And, also disadvantages of 12 principles are discussed, as well.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78001193","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 : 2019-11-01DOI: 10.33945/SAMI/CHEMM.2019.6.3
A. D. Khalaji, M. Ghorbani, S. J. Peyghoun, N. Feizi, A. Akbari, W. Hornfeck, M. Dušek, V. Eigner
Vanadium(IV) complex [VO((MeO-bph)2en)] (1), (MeO-bph)2en=N,N¢-bis(2-hydroxy-4-methoxybenzophenone)-1,2-ethanediamine, was synthesized and characterized by elemental analyses (CHN), FT-IR spectroscopy, thermogravimetry, SEM and single crystal X-ray diffraction. The title complex 1 was prepared by the reaction of VO(acac)2, 1,2-ethanediamine and 2-hydroxy-4-methoxybenzophenone (molar ratio 1:1:2). The single-crystal X-ray analysis of 1 shows that the vanadium(IV) ion is located in a distorted square pyramid (N2O3) environment with the tetradentate Schiff base ligand coordinated in equatorial positions and one oxygen atom in the axial position. Thermogravimetric analysis shows that the complex 1 decomposes in two stages. Finally, the complex was calcinated at 500 °C for 3 h and the V2O5 products characterized by FT-IR and SEM.
{"title":"Vanadium(IV) Schiff base Complex: Synthesis, Characterization, Crystal Structure and Thermal Decomposition into V2O5 Particles","authors":"A. D. Khalaji, M. Ghorbani, S. J. Peyghoun, N. Feizi, A. Akbari, W. Hornfeck, M. Dušek, V. Eigner","doi":"10.33945/SAMI/CHEMM.2019.6.3","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2019.6.3","url":null,"abstract":"Vanadium(IV) complex [VO((MeO-bph)2en)] (1), (MeO-bph)2en=N,N¢-bis(2-hydroxy-4-methoxybenzophenone)-1,2-ethanediamine, was synthesized and characterized by elemental analyses (CHN), FT-IR spectroscopy, thermogravimetry, SEM and single crystal X-ray diffraction. The title complex 1 was prepared by the reaction of VO(acac)2, 1,2-ethanediamine and 2-hydroxy-4-methoxybenzophenone (molar ratio 1:1:2). The single-crystal X-ray analysis of 1 shows that the vanadium(IV) ion is located in a distorted square pyramid (N2O3) environment with the tetradentate Schiff base ligand coordinated in equatorial positions and one oxygen atom in the axial position. Thermogravimetric analysis shows that the complex 1 decomposes in two stages. Finally, the complex was calcinated at 500 °C for 3 h and the V2O5 products characterized by FT-IR and SEM.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2019-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85894121","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 : 2019-11-01DOI: 10.33945/sami/chemm.2019.6.4
I. Ikhioya, B. Ijabor, G. M. Whyte, F. Ezema
The synthesis of Al2S3 thin film was carryout using electrodeposition technique. The electrodeposition bath system is composed of a source of cation (i.e. AlSO4.17H2O for Al2+) and a source of anion (i.e. Na2SO4 for S2-). Indium doped Tin Oxide (ITO) was used as the cathode while the anode was carbon and fluorine electrode. The temperature was varied by heating the entire precursor using a standard heating mantle with temperature ranges from 20 °C- 120 °C and the growth of Al2S3 thin films was carried out using the temperature range from 50 °C-80 °C at interval of 10 °C which later was converted to Kelvin. The XRD was found to be of wurtzite-like structure as hexagonal crystal structure that corresponds to 100, 110 and 111 plane. All the samples deposited at different temperature are crystalline in nature with lattice constant, (). Scanning electron microscopy (SEM) was carried out to reveal the micro-structural properties of aluminium sulphide thin films material. It was observed that as the wavelength of the incident radiation increases the absorbance of the material decreases. The sample deposited at 353 K recorded the highest absorbance at 380 nm. The sample deposited at 333 K recorded the highest transmittance at 1180 nm. Al2S3 film has a low transmittance less than 30% in the visible wavelength 520–720 nm and less than 60% transmittance in the near infrared wavelength 760–1200 nm which showed that as the wavelength of the incident radiation increases the transmittance of the films increases. The resistivity of the material decreases as the temperature and thickness of the materials increases while the conductivity of the material increases as the temperature and thickness of the material increases. The band gap energy of Al2S3 thin films deposited at (323 K-353 K) as obtained from the plot is given as 2.4-3.0 eV.
{"title":"Synthesis and Characterization of Aluminium Sulphide (Al2S3) Thin Films","authors":"I. Ikhioya, B. Ijabor, G. M. Whyte, F. Ezema","doi":"10.33945/sami/chemm.2019.6.4","DOIUrl":"https://doi.org/10.33945/sami/chemm.2019.6.4","url":null,"abstract":"The synthesis of Al2S3 thin film was carryout using electrodeposition technique. The electrodeposition bath system is composed of a source of cation (i.e. AlSO4.17H2O for Al2+) and a source of anion (i.e. Na2SO4 for S2-). Indium doped Tin Oxide (ITO) was used as the cathode while the anode was carbon and fluorine electrode. The temperature was varied by heating the entire precursor using a standard heating mantle with temperature ranges from 20 °C- 120 °C and the growth of Al2S3 thin films was carried out using the temperature range from 50 °C-80 °C at interval of 10 °C which later was converted to Kelvin. The XRD was found to be of wurtzite-like structure as hexagonal crystal structure that corresponds to 100, 110 and 111 plane. All the samples deposited at different temperature are crystalline in nature with lattice constant, (). Scanning electron microscopy (SEM) was carried out to reveal the micro-structural properties of aluminium sulphide thin films material. It was observed that as the wavelength of the incident radiation increases the absorbance of the material decreases. The sample deposited at 353 K recorded the highest absorbance at 380 nm. The sample deposited at 333 K recorded the highest transmittance at 1180 nm. Al2S3 film has a low transmittance less than 30% in the visible wavelength 520–720 nm and less than 60% transmittance in the near infrared wavelength 760–1200 nm which showed that as the wavelength of the incident radiation increases the transmittance of the films increases. The resistivity of the material decreases as the temperature and thickness of the materials increases while the conductivity of the material increases as the temperature and thickness of the material increases. The band gap energy of Al2S3 thin films deposited at (323 K-353 K) as obtained from the plot is given as 2.4-3.0 eV.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2019-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74895875","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 : 2019-11-01DOI: 10.33945/SAMI/CHEMM.2019.6.5
N. Ghasemi, M. Mirzaei
Received: 03 February 2019 Received in revised: 08 March 2019 Accepted: 09 May 2019 Available online: 29 July 2019 DOI: 10.33945/SAMI/CHEMM.2019.6.5 Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated based on the quantum chemical density functional theory (DFT) calculations. To this aim, molecular and atomic scales parameters have been obtained for the optimized structures of original and Li/Li+ functionalized complex models of PnCA. The results have indicated that the structural shapes and the O8 dominant atom properties are similar to P1CA and P3CA models but different from P2CA model. Moreover, the adsorption energies have indicated that the P3CA model could be considered as the best choice for both of Li and Li+ functionalization processes. The orbital distribution patterns and dipole moments have also approved the Li/Li+ functionalization by the PnCA species. As a result, the PnCA species could be suggested as suitable adsorbents of neutral and ionic forms of the Li element.
收稿日期:2019年3月8日收稿日期:2019年5月9日在线发布日期:2019年7月29日DOI: 10.33945/SAMI/CHEMM.2019.6.5吡罗- n -羧酸(PnCA;在量子化学密度泛函理论(DFT)计算的基础上，研究了n= 1,2,3)。为此，我们获得了原始和Li/Li+功能化的PnCA复合物模型的优化结构的分子尺度和原子尺度参数。结果表明，O8的结构形状和主导原子性质与P1CA和P3CA模型相似，但与P2CA模型不同。此外，吸附能表明P3CA模型可以被认为是Li和Li+功能化过程的最佳选择。轨道分布模式和偶极矩也证实了PnCA物质的Li/Li+功能化。因此，PnCA可以作为Li元素的中性和离子形式的合适吸附剂。
{"title":"Lithium–functionalization of Pyrrole–n–carboxylic Acids (n=1, 2, 3)","authors":"N. Ghasemi, M. Mirzaei","doi":"10.33945/SAMI/CHEMM.2019.6.5","DOIUrl":"https://doi.org/10.33945/SAMI/CHEMM.2019.6.5","url":null,"abstract":"Received: 03 February 2019 Received in revised: 08 March 2019 Accepted: 09 May 2019 Available online: 29 July 2019 DOI: 10.33945/SAMI/CHEMM.2019.6.5 Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated based on the quantum chemical density functional theory (DFT) calculations. To this aim, molecular and atomic scales parameters have been obtained for the optimized structures of original and Li/Li+ functionalized complex models of PnCA. The results have indicated that the structural shapes and the O8 dominant atom properties are similar to P1CA and P3CA models but different from P2CA model. Moreover, the adsorption energies have indicated that the P3CA model could be considered as the best choice for both of Li and Li+ functionalization processes. The orbital distribution patterns and dipole moments have also approved the Li/Li+ functionalization by the PnCA species. As a result, the PnCA species could be suggested as suitable adsorbents of neutral and ionic forms of the Li element.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2019-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77205847","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 : 2019-11-01DOI: 10.33945/sami/chemm.2019.6.7
Gholamreza Ghane Shalmani, R. Ghiasi, A. Marjani
The structure, electronic properties, and aromaticity of the para-substituted platinabenzenes were illustrated by applying the hybrid density functional MPW1PW91 theory. The electron donor groups (EDG) and electron withdraw groups (EWG) effects on geometry, frontier orbital energies, reactivity indices and aromaticity in the first singlet excited state of platinabenzene were investigated and compared to ground state. The contribution of the fragments of the studied complexes in the frontier orbitals were calculated both in terms of the ground state and the first singlet excited state. Linear correlations between the studied parameters with Hammett's constants (sp) were given in the two studied states.
{"title":"Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes","authors":"Gholamreza Ghane Shalmani, R. Ghiasi, A. Marjani","doi":"10.33945/sami/chemm.2019.6.7","DOIUrl":"https://doi.org/10.33945/sami/chemm.2019.6.7","url":null,"abstract":"The structure, electronic properties, and aromaticity of the para-substituted platinabenzenes were illustrated by applying the hybrid density functional MPW1PW91 theory. The electron donor groups (EDG) and electron withdraw groups (EWG) effects on geometry, frontier orbital energies, reactivity indices and aromaticity in the first singlet excited state of platinabenzene were investigated and compared to ground state. The contribution of the fragments of the studied complexes in the frontier orbitals were calculated both in terms of the ground state and the first singlet excited state. Linear correlations between the studied parameters with Hammett's constants (sp) were given in the two studied states.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2019-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89809906","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 : 2019-11-01DOI: 10.33945/sami/chemm.2019.6.6
A. Ogunsipe, Patrick C. Bokolo
This article presents a semi-empirical determination of ground state dipole moment (mg) and excited state dipole moment (me) of 2(3)-tetra(tert-butylphenoxy)phthalocyaninato zinc(II) (ZnTBPc) using the solvatochromic shift method, which is based on the Onsager’s reaction field theory. A combined application of the Bakshiev’s equation and the Kawski-Chamma-Viallet’s equation was used to determine the ratio me/mg while the use of the molecular-microscopic solvent polarity parameter yielded the term Dm (me- mg). The dipole moment of ZnTBPc in its excited singlet state (me=4.46D) is more than twice as much as that in its ground state (mg=2.14D).These values suggest that the higher charge separation is greater in the excited state of ZnTBPc than in its ground state.
{"title":"Evaluation of Ground and Excited State Dipole Moments of 2(3)-tetra(tert-butylphenoxy)phthalocyaninato Zinc(II) from Solvatochromic Data","authors":"A. Ogunsipe, Patrick C. Bokolo","doi":"10.33945/sami/chemm.2019.6.6","DOIUrl":"https://doi.org/10.33945/sami/chemm.2019.6.6","url":null,"abstract":"This article presents a semi-empirical determination of ground state dipole moment (mg) and excited state dipole moment (me) of 2(3)-tetra(tert-butylphenoxy)phthalocyaninato zinc(II) (ZnTBPc) using the solvatochromic shift method, which is based on the Onsager’s reaction field theory. A combined application of the Bakshiev’s equation and the Kawski-Chamma-Viallet’s equation was used to determine the ratio me/mg while the use of the molecular-microscopic solvent polarity parameter yielded the term Dm (me- mg). The dipole moment of ZnTBPc in its excited singlet state (me=4.46D) is more than twice as much as that in its ground state (mg=2.14D).These values suggest that the higher charge separation is greater in the excited state of ZnTBPc than in its ground state.","PeriodicalId":9896,"journal":{"name":"Chemical Methodologies","volume":null,"pages":null},"PeriodicalIF":5.6,"publicationDate":"2019-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85422558","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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