Reza Fekri, S. Mirbagheri, E. Fataei, G. Ebrahimzadeh-Rajaei, L. Taghavi
The present study was performed to evaluate the effectiveness of photocatalytic and sonocatalytic processes for the removal of reactive blue 5 dye and organic compounds of textile effluent in the presence of copper oxide nanoparticles (CuO NPs). CuO NPs were synthesized using Peganum harmala seed extract. The structure of NPs was confirmed using SEM, TEM, XRD, EDX, and FTIR techniques. The tests were carried out in a batch system to assess factors affecting the dye removal efficiency, including contact time, pH, NPs dosage, and initial dye concentration. The experimental results showed that the photocatalytic process (98.42%) produced a higher degradation percentage than the sonocatalytic process (76.16%). While, the dye removal efficiency was not significant in the dark conditions (without UV or US waves). The maximum removal of reactive blue 5 dye under photocatalytic and sonocatalytic conditions occurred at the presence of 0.15 g of CuO NPs and dye concentration of 40 and 60 mg/L, respectively. The kinetic data followed a pseudo-second-order model in both photocatalytic and sonocatalytic processes with a correlation coefficient higher than 0.99. Isotherm studies showed that the Langmuir model was the best isothermal model to describe the adsorptive behavior of CuO NPs in a dark condition. The results obtained from GC-MS showed that the photocatalytic process had a degradation efficiency of over 87% in the removal of organic compounds.
{"title":"Green synthesis of CuO nanoparticles using Peganum harmala extract for photocatalytic and sonocatalytic degradation of reactive dye and organic compounds","authors":"Reza Fekri, S. Mirbagheri, E. Fataei, G. Ebrahimzadeh-Rajaei, L. Taghavi","doi":"10.3233/mgc-220045","DOIUrl":"https://doi.org/10.3233/mgc-220045","url":null,"abstract":" The present study was performed to evaluate the effectiveness of photocatalytic and sonocatalytic processes for the removal of reactive blue 5 dye and organic compounds of textile effluent in the presence of copper oxide nanoparticles (CuO NPs). CuO NPs were synthesized using Peganum harmala seed extract. The structure of NPs was confirmed using SEM, TEM, XRD, EDX, and FTIR techniques. The tests were carried out in a batch system to assess factors affecting the dye removal efficiency, including contact time, pH, NPs dosage, and initial dye concentration. The experimental results showed that the photocatalytic process (98.42%) produced a higher degradation percentage than the sonocatalytic process (76.16%). While, the dye removal efficiency was not significant in the dark conditions (without UV or US waves). The maximum removal of reactive blue 5 dye under photocatalytic and sonocatalytic conditions occurred at the presence of 0.15 g of CuO NPs and dye concentration of 40 and 60 mg/L, respectively. The kinetic data followed a pseudo-second-order model in both photocatalytic and sonocatalytic processes with a correlation coefficient higher than 0.99. Isotherm studies showed that the Langmuir model was the best isothermal model to describe the adsorptive behavior of CuO NPs in a dark condition. The results obtained from GC-MS showed that the photocatalytic process had a degradation efficiency of over 87% in the removal of organic compounds.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"51 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82729061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shesh Nath Yadav, B. Kumar, R. Yadav, S. K. Gupta, Pooja S. Singh, Chandani Singh, Ashutosh Kumar Singh
The innovation of a highly efficient and inexpensive graphene oxide-based photocatalyst is a challenging task for selective solar chemical regeneration/coenzyme such as nicotinamide adenine dinucleotide (NADH). Herein, we have designed lemon-juice derived highly efficient S-GQD/GO composite as a photocatalyst for regeneration of NADH under solar light. The rational design of a highly efficient photocatalytic system through the orientation of S-GQD on graphene oxide as solar light harvesting photocatalyst is explored for the first time for NADH regeneration. This highly solar light active S-GQD/GO composite photocatalyst upon integration with the NAD + is used for highly regioselective regeneration of coenzyme (76.36%). The present work provides the benchmark instances of graphene oxide-based material as a photocatalyst for selective regeneration of NADH under solar light and opens a new door for green synthesis.
{"title":"Lemon-juice derived highly efficient S-GQD/GO composite as a photocatalyst for regeneration of coenzyme under solar light","authors":"Shesh Nath Yadav, B. Kumar, R. Yadav, S. K. Gupta, Pooja S. Singh, Chandani Singh, Ashutosh Kumar Singh","doi":"10.3233/mgc-220049","DOIUrl":"https://doi.org/10.3233/mgc-220049","url":null,"abstract":"The innovation of a highly efficient and inexpensive graphene oxide-based photocatalyst is a challenging task for selective solar chemical regeneration/coenzyme such as nicotinamide adenine dinucleotide (NADH). Herein, we have designed lemon-juice derived highly efficient S-GQD/GO composite as a photocatalyst for regeneration of NADH under solar light. The rational design of a highly efficient photocatalytic system through the orientation of S-GQD on graphene oxide as solar light harvesting photocatalyst is explored for the first time for NADH regeneration. This highly solar light active S-GQD/GO composite photocatalyst upon integration with the NAD + is used for highly regioselective regeneration of coenzyme (76.36%). The present work provides the benchmark instances of graphene oxide-based material as a photocatalyst for selective regeneration of NADH under solar light and opens a new door for green synthesis.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"59 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90218143","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Shadi Ashraf Nohegar, Arazoo Nejaei, E. Fataei, M. Ramezani, P. A. Eslami
The current feasibility study deals with the elimination of Escherichia coli (gram-negative) and Staphylococcus aureus (gram-positive) bacterial strains isolated from swimming pools using zinc oxide (ZnO) nanoparticles (NPs) doped with copper (Cu2+) ions (CuX%/ZnO NPs) and co-doped with copper (Cu2+) and silver (Ag+) ions (AgX%/CuY%/ZnO NPs) synthesized by sol-gel method. Antibacterial activity was evaluated by Agar well diffusion assay. As-produced NPs were characterized by X-ray diffraction, Field emission-scanning electron microscopy, Energy Dispersive X-Ray and Transmission electron microscopy techniques. The results showed that the size of the co-doped NPs was smaller than that of mono-doped NPs. Meanwhile, co-doped Ag5%/Cu5%/ZnO NPs had the maximum bactericidal activity, and the destructive effect on Gram-positive bacteria was greater than that on Gram-negative bacteria. The lowest effective nanoparticle concentrations were 0.1 and 0.05 g/mL. The main bactericidal mechanism, in addition to the size of co-doped NPs, was due to the formation of reactive oxygen species, so that the destruction of the bacterial cell wall and finally death occurred through the radicals formed.
{"title":"Evaluation of the antibacterial activity of zinc oxide nanoparticles doped with copper ions and co-doped with copper and silver ions","authors":"Shadi Ashraf Nohegar, Arazoo Nejaei, E. Fataei, M. Ramezani, P. A. Eslami","doi":"10.3233/mgc-220098","DOIUrl":"https://doi.org/10.3233/mgc-220098","url":null,"abstract":"The current feasibility study deals with the elimination of Escherichia coli (gram-negative) and Staphylococcus aureus (gram-positive) bacterial strains isolated from swimming pools using zinc oxide (ZnO) nanoparticles (NPs) doped with copper (Cu2+) ions (CuX%/ZnO NPs) and co-doped with copper (Cu2+) and silver (Ag+) ions (AgX%/CuY%/ZnO NPs) synthesized by sol-gel method. Antibacterial activity was evaluated by Agar well diffusion assay. As-produced NPs were characterized by X-ray diffraction, Field emission-scanning electron microscopy, Energy Dispersive X-Ray and Transmission electron microscopy techniques. The results showed that the size of the co-doped NPs was smaller than that of mono-doped NPs. Meanwhile, co-doped Ag5%/Cu5%/ZnO NPs had the maximum bactericidal activity, and the destructive effect on Gram-positive bacteria was greater than that on Gram-negative bacteria. The lowest effective nanoparticle concentrations were 0.1 and 0.05 g/mL. The main bactericidal mechanism, in addition to the size of co-doped NPs, was due to the formation of reactive oxygen species, so that the destruction of the bacterial cell wall and finally death occurred through the radicals formed.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"3 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76245289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hedieh Asadzadeh, R. Ghiasi, M. Yousefi, S. Baniyaghoob
We explored solvent effect on the stability, dipole moment, polarizability and first hyperpolarizability of Fe(CO)4B12N12 complexes at MPW1PW91/6-311G(d,p) level of theory. These complexes were considered in the low spin states. The self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (PCM) was employed to illustration of the solvent influences. The relations between the parameters with solvent polarity functions (McRae and Suppan functions) were given. Also, relations of the wavenumbers values of the stretching of carbonyl ligands with the Kirkwood–Bauer–Magat equation (KBM) were provided.
{"title":"C-PCM study on the electronic and optical properties of Fe(CO)4B12N12 complexes","authors":"Hedieh Asadzadeh, R. Ghiasi, M. Yousefi, S. Baniyaghoob","doi":"10.3233/mgc-220052","DOIUrl":"https://doi.org/10.3233/mgc-220052","url":null,"abstract":"We explored solvent effect on the stability, dipole moment, polarizability and first hyperpolarizability of Fe(CO)4B12N12 complexes at MPW1PW91/6-311G(d,p) level of theory. These complexes were considered in the low spin states. The self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (PCM) was employed to illustration of the solvent influences. The relations between the parameters with solvent polarity functions (McRae and Suppan functions) were given. Also, relations of the wavenumbers values of the stretching of carbonyl ligands with the Kirkwood–Bauer–Magat equation (KBM) were provided.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"1 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78497366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, a new phenoxy cyclophosphazene derivative bis(2-formyl-phenyl)4,4,6,6-bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)]cyclotriphosphazene (P2) was synthesis in by the reactions between 2,2-dichloro-4,4,6,6-bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)]cyclotriphosphazene (P1) with salicyl aldehyde in presence of K2CO3 at room temperature in THF under argon atmosphere, and the new phenoxy cyclophosphazene derivative Schiff bases which are containing long-chain alkyl groups and salicyl aldehyde, bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)2,3-diphenoxy-2-imidododesyl]cyclotriphosphazene (P3) synthesized by condensation reactions in suitable conditions with (P2) and dodecylamine. Synthesized ligands have been investigated with the methods of FTIR, 31P NMR, Uv-vis, MS spectroscopies, elemental and thermal analysis (TGA and DSC). Co(III), Ru(II) complexes were synthesized (L/M) 1:2 ratio and characterized FTIR, UV-vis and MS spectra, together with elemental and thermal analysis.
{"title":"Synthesis of a new phenoxy-cyclophosphazene derivative Schiff base and its Ru(II), Co(III) complexes","authors":"Kübra Nergiz, Nebahat Demirhan","doi":"10.3233/mgc-220039","DOIUrl":"https://doi.org/10.3233/mgc-220039","url":null,"abstract":"In this study, a new phenoxy cyclophosphazene derivative bis(2-formyl-phenyl)4,4,6,6-bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)]cyclotriphosphazene (P2) was synthesis in by the reactions between 2,2-dichloro-4,4,6,6-bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)]cyclotriphosphazene (P1) with salicyl aldehyde in presence of K2CO3 at room temperature in THF under argon atmosphere, and the new phenoxy cyclophosphazene derivative Schiff bases which are containing long-chain alkyl groups and salicyl aldehyde, bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)2,3-diphenoxy-2-imidododesyl]cyclotriphosphazene (P3) synthesized by condensation reactions in suitable conditions with (P2) and dodecylamine. Synthesized ligands have been investigated with the methods of FTIR, 31P NMR, Uv-vis, MS spectroscopies, elemental and thermal analysis (TGA and DSC). Co(III), Ru(II) complexes were synthesized (L/M) 1:2 ratio and characterized FTIR, UV-vis and MS spectra, together with elemental and thermal analysis.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"36 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82698412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
E. Rezaii, Leila Nazmi Miardan, R. Fathi, M. Mahkam
Recently, the demand for new renewable and sustainable polymers, as well as their use as precursors to produce energetic materials, has emerged as a popular and burgeoning area of study. In this study, novel energetic nitrogen-rich polymers based on the 1,3,5-triazine ring were synthesized utilizing standard techniques. Four monomers were created initially: 4,6-dichloro-N-(4-chlorophenyl)-1,3,5-triazine-2-amine (A), 1,1’-bis(4,6-dichloro-1,3,5-triazine-2-yl)-1 H,1’H-5,5’-bitetrazole (B), 2,4,6-trihydrazinyl-1,3,5-triazine (C), N-(4-chlorophenyl)-4,6-dihydrazinyl-1,3,5-triazin-2-amine (D) In the second step, seven novel polymers named CHTA, TBT, TBTH, CTBT, THT, CTC, and TCT were synthesized via polyaddition reactions with monomers. Infra-red spectroscopy was used to characterize the nitrogen-rich polymers that were formed (IR). TGA measurements were utilized to investigate the thermal stability of substances. In addition, SEM and 1HNMR were utilized to describe the compounds. The results of thermal analysis indicate that TBT, CTC, and TCT are less stable than other nitrogen-rich polymers. The reaction yield for synthesized energetic polymer were 73%, 92%, 67%, 80%, 84%, 72%and 74%for CHTA, TBT, TBTH, CTBT, THT, CTC and TCT respectively.
{"title":"Preparation and characterization of novel energetic nitrogen-rich polymers based on 1,3,5-triazine rings","authors":"E. Rezaii, Leila Nazmi Miardan, R. Fathi, M. Mahkam","doi":"10.3233/mgc-220051","DOIUrl":"https://doi.org/10.3233/mgc-220051","url":null,"abstract":"Recently, the demand for new renewable and sustainable polymers, as well as their use as precursors to produce energetic materials, has emerged as a popular and burgeoning area of study. In this study, novel energetic nitrogen-rich polymers based on the 1,3,5-triazine ring were synthesized utilizing standard techniques. Four monomers were created initially: 4,6-dichloro-N-(4-chlorophenyl)-1,3,5-triazine-2-amine (A), 1,1’-bis(4,6-dichloro-1,3,5-triazine-2-yl)-1 H,1’H-5,5’-bitetrazole (B), 2,4,6-trihydrazinyl-1,3,5-triazine (C), N-(4-chlorophenyl)-4,6-dihydrazinyl-1,3,5-triazin-2-amine (D) In the second step, seven novel polymers named CHTA, TBT, TBTH, CTBT, THT, CTC, and TCT were synthesized via polyaddition reactions with monomers. Infra-red spectroscopy was used to characterize the nitrogen-rich polymers that were formed (IR). TGA measurements were utilized to investigate the thermal stability of substances. In addition, SEM and 1HNMR were utilized to describe the compounds. The results of thermal analysis indicate that TBT, CTC, and TCT are less stable than other nitrogen-rich polymers. The reaction yield for synthesized energetic polymer were 73%, 92%, 67%, 80%, 84%, 72%and 74%for CHTA, TBT, TBTH, CTBT, THT, CTC and TCT respectively.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"112 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79639820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Dan Liu, Chang-Hong Shi, Yang Nie, Wenjun Peng, Yin-an Ming
Using Cu(NO3)2·3H2O as active material and citric acid (CA) as complexing agent, heterogeneous catalyst nano-CuOx was prepared by sol-gel method. The catalytic wet peroxide oxidation (CWPO) reaction system was established accordingly. The system was used to treat ciprofloxacin (CIP) in simulated wastewater and real wastewater. The effects of the molar ratio of metal salt to CA, calcination temperature, H2O2 dosage, reaction temperature, and catalyst dosage on the physicochemical structure and the properties of CWPO were investigated. The results showed that when the molar ratio of CA to metal salt (Cu(NO3)2·3H2O) was 1.8, the calcination temperature was 500 °C, the concentration of H2O2 was 10 mmol · L–1, the reaction temperature was 95 °C, and the dosage of catalyst was 1 g · L–1, CWPO system has the best degradation effect on CIP. At thses optical conditions, the removal rate reached 86.8%, chemical oxygen demand (COD) removal rate reached 54.9%, and the recycling rate of the catalyst was very good. The refractory organics in actual pharmaceutical wastewater could be oxidized by this system as well, and the COD removal rate reaches 47%. The degradation mechanism of CIP showed that the main functions of the CWPO system were ·O2– and ·OH radicals. The possible degradation pathways were determined by ion chromatography to be intermediate products generated from piperazine ring cleavage, defluorination, decarboxylation, and quinoline hydroxylation of CIP. The catalyzing mechanism was investigated in detail; some useful information was obtained in this work.
{"title":"Nano-CuOx for ciprofloxacin effective removal via wet peroxide oxidation catalysis and its practical application in wastewater","authors":"Dan Liu, Chang-Hong Shi, Yang Nie, Wenjun Peng, Yin-an Ming","doi":"10.3233/mgc-220104","DOIUrl":"https://doi.org/10.3233/mgc-220104","url":null,"abstract":"Using Cu(NO3)2·3H2O as active material and citric acid (CA) as complexing agent, heterogeneous catalyst nano-CuOx was prepared by sol-gel method. The catalytic wet peroxide oxidation (CWPO) reaction system was established accordingly. The system was used to treat ciprofloxacin (CIP) in simulated wastewater and real wastewater. The effects of the molar ratio of metal salt to CA, calcination temperature, H2O2 dosage, reaction temperature, and catalyst dosage on the physicochemical structure and the properties of CWPO were investigated. The results showed that when the molar ratio of CA to metal salt (Cu(NO3)2·3H2O) was 1.8, the calcination temperature was 500 °C, the concentration of H2O2 was 10 mmol · L–1, the reaction temperature was 95 °C, and the dosage of catalyst was 1 g · L–1, CWPO system has the best degradation effect on CIP. At thses optical conditions, the removal rate reached 86.8%, chemical oxygen demand (COD) removal rate reached 54.9%, and the recycling rate of the catalyst was very good. The refractory organics in actual pharmaceutical wastewater could be oxidized by this system as well, and the COD removal rate reaches 47%. The degradation mechanism of CIP showed that the main functions of the CWPO system were ·O2– and ·OH radicals. The possible degradation pathways were determined by ion chromatography to be intermediate products generated from piperazine ring cleavage, defluorination, decarboxylation, and quinoline hydroxylation of CIP. The catalyzing mechanism was investigated in detail; some useful information was obtained in this work.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"92 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80988123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The hexagermane Pri3Ge(GePh2)4GePr i3 (1) can adopt four different conformations by rotations about its germanium –germanium single bonds that differ in energy across an energy range of 31.63 kJ/mol, with the trans-coplanar arrangement having the lowest energy. Conformational changes can occur among these four structures resulting in the observation of thermochromic absorbance spectra both in solution and in the solid state. Bathochromic shifts of 5 nm and 15 nm were observed in solution and in the solid state with increasing temperature. Compound 1 is also luminescent both in solution and in the solid state. The solution emission spectra are solvent dependent and the solid state emission maxima were shown to be temperature dependent. When 1 is excited at 300 nm in the solid state at 80 K its emission spectrum contains a broad emission peak in the visible region and this emission can be observed with the naked eye. The indirect band gap of 1 was determined to be 3.25 eV, which is consistent with investigations on other related oligogermane systems.
{"title":"Absorbance and emission studies in solution and the solid state and band gap determination of Pri3Ge(GePh2)4GePri3","authors":"F. A. Shumaker, C. S. Weinert","doi":"10.3233/mgc-220100","DOIUrl":"https://doi.org/10.3233/mgc-220100","url":null,"abstract":"The hexagermane Pri3Ge(GePh2)4GePr i3 (1) can adopt four different conformations by rotations about its germanium –germanium single bonds that differ in energy across an energy range of 31.63 kJ/mol, with the trans-coplanar arrangement having the lowest energy. Conformational changes can occur among these four structures resulting in the observation of thermochromic absorbance spectra both in solution and in the solid state. Bathochromic shifts of 5 nm and 15 nm were observed in solution and in the solid state with increasing temperature. Compound 1 is also luminescent both in solution and in the solid state. The solution emission spectra are solvent dependent and the solid state emission maxima were shown to be temperature dependent. When 1 is excited at 300 nm in the solid state at 80 K its emission spectrum contains a broad emission peak in the visible region and this emission can be observed with the naked eye. The indirect band gap of 1 was determined to be 3.25 eV, which is consistent with investigations on other related oligogermane systems.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"46 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81226041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
S. Shahab, M. Sheikhi, Maksim Khancheuski, H. Yahyaei, H. A. Almodarresiyeh, S. Kaviani
In the present work, at first, DFT calculations were carried out to study the molecular structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The HOMO/LUMO molecular orbitals, excitation energies and oscillator strengths of investigated drug were also calculated and presented. NBO analysis was performed to illustrate the intramolecular rehybridization and electron density delocalization. In the following, a molecular docking study was performed for screening of effective available tenofovir drug which may act as an efficient inhibitor for the SARS-CoV-2 Mpro. The binding energy value showed a good binding affinity between the tenofovir and SARS-CoV-2 Mpro with binding energy of-47.206 kcal/mol. Therefore, tenofovir can be used for possible application against the SARS-CoV-2 Mpro.
{"title":"DFT, molecular docking and ADME prediction of tenofovir drug as a promising therapeutic inhibitor of SARS-CoV-2 Mpro","authors":"S. Shahab, M. Sheikhi, Maksim Khancheuski, H. Yahyaei, H. A. Almodarresiyeh, S. Kaviani","doi":"10.3233/mgc-220046","DOIUrl":"https://doi.org/10.3233/mgc-220046","url":null,"abstract":"In the present work, at first, DFT calculations were carried out to study the molecular structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The HOMO/LUMO molecular orbitals, excitation energies and oscillator strengths of investigated drug were also calculated and presented. NBO analysis was performed to illustrate the intramolecular rehybridization and electron density delocalization. In the following, a molecular docking study was performed for screening of effective available tenofovir drug which may act as an efficient inhibitor for the SARS-CoV-2 Mpro. The binding energy value showed a good binding affinity between the tenofovir and SARS-CoV-2 Mpro with binding energy of-47.206 kcal/mol. Therefore, tenofovir can be used for possible application against the SARS-CoV-2 Mpro.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":"2 5 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78515135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Surendra Kumar Jaiswal, R. Yadav, Krishna Kumar, Satyam Singh, Surabhi Chaubey, Pooja S. Singh, S. Tripathi, S. K. Gupta, T. W. Kim, A. Singh
The conversion of sun light energy into sustainble greener chemicals are a major obstacle due to the use of expensive and toxic materials. Sun light induced trifluoromethylation emerges as a highly efficient procedure to insert trifluoromethyl groups into the organic compounds. Yet, the expensive and toxic properties of the metal-based photocatalysts creates a major obstacle for the insertion of trifluoromethyl groups. Metal free activated carbon cloth (ACC) emerged as a highly efficient pillar in the area of material science. In this work, we have successfully synthesized self-assembled metal free fast green with activated carbon cloth (FG@ACC) photocatalyst for photocatalytic trifluoromethylation and reduced nicotinamide adenine dinucleotide (NADH) cofactor regeneration (85.89 %, 2 h) under sun light. The sun light induced organic transformation promotes the use of low-cost CF3SO2Na as the CF3 radical source to produce highly selective products with 97% yield.
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