Pub Date : 2020-08-01DOI: 10.1142/s0219633620500194
Aiyun Hu, Xinzhi Wang, Xiang Wang, Qingrui Peng, Haijun Wang
Although the conversion of furfural to formic acid oxidized by H2O2 in formic acid is very high, the molecular mechanism remains unknown. This work describes the entire reaction process of the condensation reaction based on the density functional theory (DFT). It is found that H acts as a shuttle throughout most of the basic reaction steps during this transformation. Besides, Baeyer–Villiger oxidation and Baeyer–Villiger rearrangement are also discovered during this process with the opening of furan ring following afterward. The reactants, products and intermediates in the reaction process are optimized; all possible reaction paths are considered as well as the energy barriers to be overcome at each step. Thermochemical data concerned with the conversion of furfural to maleic acid showed that the maximum energy barrier at 378.15[Formula: see text]K was 39.83[Formula: see text]kcal/mol. The results of this study do not only correspond with the existing conclusions about the reaction in question from previous research but also supplement to the study of the pathways and mechanisms of the reaction, which can provide reference and guidance for further research, both experimentally and theoretically.
{"title":"Study on the mechanism of furfural to maleic acid oxidized by hydrogen peroxide in formic acid solution","authors":"Aiyun Hu, Xinzhi Wang, Xiang Wang, Qingrui Peng, Haijun Wang","doi":"10.1142/s0219633620500194","DOIUrl":"https://doi.org/10.1142/s0219633620500194","url":null,"abstract":"Although the conversion of furfural to formic acid oxidized by H2O2 in formic acid is very high, the molecular mechanism remains unknown. This work describes the entire reaction process of the condensation reaction based on the density functional theory (DFT). It is found that H acts as a shuttle throughout most of the basic reaction steps during this transformation. Besides, Baeyer–Villiger oxidation and Baeyer–Villiger rearrangement are also discovered during this process with the opening of furan ring following afterward. The reactants, products and intermediates in the reaction process are optimized; all possible reaction paths are considered as well as the energy barriers to be overcome at each step. Thermochemical data concerned with the conversion of furfural to maleic acid showed that the maximum energy barrier at 378.15[Formula: see text]K was 39.83[Formula: see text]kcal/mol. The results of this study do not only correspond with the existing conclusions about the reaction in question from previous research but also supplement to the study of the pathways and mechanisms of the reaction, which can provide reference and guidance for further research, both experimentally and theoretically.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050019"},"PeriodicalIF":2.4,"publicationDate":"2020-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500194","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41713734","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 : 2020-08-01DOI: 10.1142/s0219633620500200
Sidra Ghafoor, A. Mansha, S. Asim, M. Usman, A. F. Zahoor, H. S. Ali
In the present work, we have studied the 2-hydroxy 2-methyl propiophenone (2H2MPP) theoretically as well as experimentally. The optimized molecular structure has been obtained by the density functional theory (DFT), second-order Moller–Plesset perturbation theory (MP2) and Hartree Fock (HF) in the gas phase as well as in different media like ethanol, DMSO and heptane. FT-IR and FT-Raman spectra were computed as well as recorded and fundamental vibrational wavenumbers were assigned. The electronic absorption spectra were calculated by employing the time-dependent density functional theory (TD-DFT) to get the information about excitation energies, oscillator strength and excited state geometries in gas phase and in different solvent media. Chemical activity and chemical stability obtained by HOMO-LUMO studies using a HF/6-31[Formula: see text]G and MP2/6-311[Formula: see text]G calculations. The chemical interpretation of hyperconjugation interactions obtained by the Natural Bond Orbital (NBO) analysis. Moreover, electrostatic potential (ESP) calculations performed to get the visual representation of relative polarity of molecule. Thermodynamic parameters like enthalpy, entropy, heat capacity, and Gibbs free energy computed with varying temperature from 10[Formula: see text]K to 500[Formula: see text]K. The aim of the current investigation is to find out the quantum chemical properties of the title compound which show an active role in the pharmaceutical and printing industries.
{"title":"The structural, spectral, frontier molecular orbital and thermodynamic analysis of 2-hydroxy 2-methyl propiophenone by MP2 and B3LYP methods","authors":"Sidra Ghafoor, A. Mansha, S. Asim, M. Usman, A. F. Zahoor, H. S. Ali","doi":"10.1142/s0219633620500200","DOIUrl":"https://doi.org/10.1142/s0219633620500200","url":null,"abstract":"In the present work, we have studied the 2-hydroxy 2-methyl propiophenone (2H2MPP) theoretically as well as experimentally. The optimized molecular structure has been obtained by the density functional theory (DFT), second-order Moller–Plesset perturbation theory (MP2) and Hartree Fock (HF) in the gas phase as well as in different media like ethanol, DMSO and heptane. FT-IR and FT-Raman spectra were computed as well as recorded and fundamental vibrational wavenumbers were assigned. The electronic absorption spectra were calculated by employing the time-dependent density functional theory (TD-DFT) to get the information about excitation energies, oscillator strength and excited state geometries in gas phase and in different solvent media. Chemical activity and chemical stability obtained by HOMO-LUMO studies using a HF/6-31[Formula: see text]G and MP2/6-311[Formula: see text]G calculations. The chemical interpretation of hyperconjugation interactions obtained by the Natural Bond Orbital (NBO) analysis. Moreover, electrostatic potential (ESP) calculations performed to get the visual representation of relative polarity of molecule. Thermodynamic parameters like enthalpy, entropy, heat capacity, and Gibbs free energy computed with varying temperature from 10[Formula: see text]K to 500[Formula: see text]K. The aim of the current investigation is to find out the quantum chemical properties of the title compound which show an active role in the pharmaceutical and printing industries.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050020"},"PeriodicalIF":2.4,"publicationDate":"2020-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500200","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46368366","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 : 2020-08-01DOI: 10.1142/s0219633620500236
Rong Wang, Ying-Yu Niu
The processes of population transfer in the ground electronic state of HCl molecule through the three transition schemes are investigated by numerically solving the time-dependent Schrödinger equation. Two harmonic pulses are employed to induce population transfer and the relative phase of the two pulses can control the final population distributions. In the ladder transition scheme, the variation range of the target population with the relative phase is nearly 100% which is larger than that in the multi-photon transition scheme. It is more efficient for the mixed transition scheme to control population transfer between the initial and target states by using the relative phase. Comparing with the multi-photon and ladder schemes, the transition probability of the target population is more sensitive to the two pulse amplitudes in the mixed transition scheme.
{"title":"Population transfer through multiple channels in two harmonic laser pulses","authors":"Rong Wang, Ying-Yu Niu","doi":"10.1142/s0219633620500236","DOIUrl":"https://doi.org/10.1142/s0219633620500236","url":null,"abstract":"The processes of population transfer in the ground electronic state of HCl molecule through the three transition schemes are investigated by numerically solving the time-dependent Schrödinger equation. Two harmonic pulses are employed to induce population transfer and the relative phase of the two pulses can control the final population distributions. In the ladder transition scheme, the variation range of the target population with the relative phase is nearly 100% which is larger than that in the multi-photon transition scheme. It is more efficient for the mixed transition scheme to control population transfer between the initial and target states by using the relative phase. Comparing with the multi-photon and ladder schemes, the transition probability of the target population is more sensitive to the two pulse amplitudes in the mixed transition scheme.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050023"},"PeriodicalIF":2.4,"publicationDate":"2020-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500236","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44580612","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 : 2020-07-24DOI: 10.1142/s0219633620500182
Sagar B. Yadav, N. Sekar
We have explored detailed linear and nonlinear optical properties of push-pull systems bearing thienothiophene and dithienothiophene spacers. By using density functional theory (DFT), frequency-dep...
{"title":"Static- and frequency-dependent NLO properties of dithienothiophene and thienothiophene bridges — A computational investigation","authors":"Sagar B. Yadav, N. Sekar","doi":"10.1142/s0219633620500182","DOIUrl":"https://doi.org/10.1142/s0219633620500182","url":null,"abstract":"We have explored detailed linear and nonlinear optical properties of push-pull systems bearing thienothiophene and dithienothiophene spacers. By using density functional theory (DFT), frequency-dep...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050018"},"PeriodicalIF":2.4,"publicationDate":"2020-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500182","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46114181","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 : 2020-07-23DOI: 10.1142/s0219633620920017
Yongheng Shi, Fancui Meng, Ji-ping Liu, Bin Wang
{"title":"ERRATUM: \"In silico modeling and in vitro activity of vitexin and isovitexin against SGLT2\"","authors":"Yongheng Shi, Fancui Meng, Ji-ping Liu, Bin Wang","doi":"10.1142/s0219633620920017","DOIUrl":"https://doi.org/10.1142/s0219633620920017","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"1 1","pages":""},"PeriodicalIF":2.4,"publicationDate":"2020-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620920017","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"63902714","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 : 2020-07-17DOI: 10.1142/s0219633620500133
K. Sadik, N. E. Hamdani, M. E. Hachim, S. Byadi, I. Bahadur, A. Aboulmouhajir
Because of their availability, lower cost, biodegradability, respect for health, environmental standards and their extremely high efficiency [Benmessaoud Left D, Zertoubi M, Irhzo A, Azzi M, Revue:...
由于其可用性、较低的成本、可生物降解性、对健康、环境标准的尊重以及极高的效率[Benmessaoud Left D，Zertoubi M，Irhzo A，Azzi M，Revue:。。。
{"title":"Towards a theoretical understanding of alkaloid-extract Cytisine derivatives of Retama monosperma (L.) Boiss. Seeds, as eco-friendly inhibitor for carbon steel corrosion in acidic 1M HCl solution","authors":"K. Sadik, N. E. Hamdani, M. E. Hachim, S. Byadi, I. Bahadur, A. Aboulmouhajir","doi":"10.1142/s0219633620500133","DOIUrl":"https://doi.org/10.1142/s0219633620500133","url":null,"abstract":"Because of their availability, lower cost, biodegradability, respect for health, environmental standards and their extremely high efficiency [Benmessaoud Left D, Zertoubi M, Irhzo A, Azzi M, Revue:...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050013"},"PeriodicalIF":2.4,"publicationDate":"2020-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500133","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41895593","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 : 2020-07-16DOI: 10.1142/s0219633620500157
Malênia Oliveira dos Santos Coelho, Caroline de Almeida Berbert, L. Borges
Momordica charantia, known as “Sao Caetano Melon”, is a medicinal plant popularly used for its antitumor, anticarcinogenic, hypoglycemic, and other properties. Studies in mice have demonstrated its...
{"title":"Momordica charantia and breast cancer: An in silico approach","authors":"Malênia Oliveira dos Santos Coelho, Caroline de Almeida Berbert, L. Borges","doi":"10.1142/s0219633620500157","DOIUrl":"https://doi.org/10.1142/s0219633620500157","url":null,"abstract":"Momordica charantia, known as “Sao Caetano Melon”, is a medicinal plant popularly used for its antitumor, anticarcinogenic, hypoglycemic, and other properties. Studies in mice have demonstrated its...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050015"},"PeriodicalIF":2.4,"publicationDate":"2020-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500157","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46227984","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}
Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 and Figure 2). It is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir (lopinavir/ritonavir). In the current research, the stimulated ATR-FTIR biospectroscopy of liquid sample of Lopinavir was investigated. The stimulated ATR-FTIR diffractions emitted through focusing the second harmonic laser beam Nd:YAG into the sample were recorded by Echelle spectrometer and ICCD detector. Increasing the energy of laser beam from 2.6 (mJ) to 16 (mJ) led to increase in stimulated ATR-FTIR signal but after breakdown threshold of liquid sample, further increasing energy led to the decrease in stimulating ATR-FTIR signals and for energies higher than 20 (mJ), they were disappeared.
{"title":"In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy","authors":"A. Heidari","doi":"10.4236/cc.2020.83004","DOIUrl":"https://doi.org/10.4236/cc.2020.83004","url":null,"abstract":"Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 and Figure 2). It is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir (lopinavir/ritonavir). In the current research, the stimulated ATR-FTIR biospectroscopy of liquid sample of Lopinavir was investigated. The stimulated ATR-FTIR diffractions emitted through focusing the second harmonic laser beam Nd:YAG into the sample were recorded by Echelle spectrometer and ICCD detector. Increasing the energy of laser beam from 2.6 (mJ) to 16 (mJ) led to increase in stimulated ATR-FTIR signal but after breakdown threshold of liquid sample, further increasing energy led to the decrease in stimulating ATR-FTIR signals and for energies higher than 20 (mJ), they were disappeared.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"3 1","pages":""},"PeriodicalIF":2.4,"publicationDate":"2020-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74764750","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 : 2020-07-09DOI: 10.1142/s0219633620410047
M. Ganguly, Jnyandeep Hazarika, Shruti Sarma, Pranjal Bhuyan, R. Mahanta
The seeds of Daucus carota, traditionally used by women in many countries to prevent conception, were proved to have negative impact on reproductive hormone levels as well as on the estrous cycles ...
在许多国家，传统上妇女用来防止受孕的胡萝卜种子被证明对生殖激素水平和发情周期有负面影响。。。
{"title":"Estrogen receptor modulation of some polyphenols extracted from Daucus carota as a probable mechanism for antifertility effect: An in silico study","authors":"M. Ganguly, Jnyandeep Hazarika, Shruti Sarma, Pranjal Bhuyan, R. Mahanta","doi":"10.1142/s0219633620410047","DOIUrl":"https://doi.org/10.1142/s0219633620410047","url":null,"abstract":"The seeds of Daucus carota, traditionally used by women in many countries to prevent conception, were proved to have negative impact on reproductive hormone levels as well as on the estrous cycles ...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2041004"},"PeriodicalIF":2.4,"publicationDate":"2020-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620410047","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48085480","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 : 2020-07-08DOI: 10.1142/s0219633620410011
Tugba G. Kucukkal, Rijul U. Amin
Rett Syndrome is a rare genetic disorder exclusively seen in girls. Approximately 95% of RTT cases is caused by mutations in the MeCP2 gene which codes for Methyl-CpG-binding protein 2 (MeCP2). In ...
{"title":"Computational and structural studies of MeCP2 and associated mutants","authors":"Tugba G. Kucukkal, Rijul U. Amin","doi":"10.1142/s0219633620410011","DOIUrl":"https://doi.org/10.1142/s0219633620410011","url":null,"abstract":"Rett Syndrome is a rare genetic disorder exclusively seen in girls. Approximately 95% of RTT cases is caused by mutations in the MeCP2 gene which codes for Methyl-CpG-binding protein 2 (MeCP2). In ...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"6 2","pages":"2041001"},"PeriodicalIF":2.4,"publicationDate":"2020-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620410011","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41301487","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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