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The structural, spectral, frontier molecular orbital and thermodynamic analysis of 2-hydroxy 2-methyl propiophenone by MP2 and B3LYP methods 用MP2和B3LYP方法对2-羟基2-甲基丙烯酮进行了结构、光谱、前沿分子轨道和热力学分析
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-08-01 DOI: 10.1142/s0219633620500200
Sidra Ghafoor, A. Mansha, S. Asim, M. Usman, A. F. Zahoor, H. S. Ali
{"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":null,"pages":null},"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}
引用次数: 1
Population transfer through multiple channels in two harmonic laser pulses 双谐波激光脉冲中多通道人口迁移
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-08-01 DOI: 10.1142/s0219633620500236
Rong Wang, Ying-Yu Niu
{"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":null,"pages":null},"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}
引用次数: 0
Static- and frequency-dependent NLO properties of dithienothiophene and thienothiophene bridges — A computational investigation 二噻吩并噻吩和噻吩并噻吩桥的静态和频率相关非线性光学性质——计算研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-24 DOI: 10.1142/s0219633620500182
Sagar B. Yadav, N. Sekar
{"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":null,"pages":null},"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}
引用次数: 3
ERRATUM: "In silico modeling and in vitro activity of vitexin and isovitexin against SGLT2" 勘误:“硅模型和牡荆素和异牡荆素抗SGLT2的体外活性”
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-23 DOI: 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":null,"pages":null},"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}
引用次数: 0
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 对Retama monosperma（L.）Boiss生物碱提取物Cytisine衍生物的理论理解。Seeds作为环保型缓蚀剂，适用于酸性1M HCl溶液中的碳钢腐蚀
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-17 DOI: 10.1142/s0219633620500133
K. Sadik, N. E. Hamdani, M. E. Hachim, S. Byadi, I. Bahadur, A. Aboulmouhajir
{"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":null,"pages":null},"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}
引用次数: 15
Momordica charantia and breast cancer: An in silico approach 苦瓜与癌症：一种计算机方法
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-16 DOI: 10.1142/s0219633620500157
Malênia Oliveira dos Santos Coelho, Caroline de Almeida Berbert, L. Borges
{"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":null,"pages":null},"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}
引用次数: 2
In Situ Characterization of Lopinavir by ATR-FTIR Biospectroscopy ATR-FTIR生物光谱法原位表征洛匹那韦
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-14 DOI: 10.4236/cc.2020.83004
A. Heidari
{"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":null,"pages":null},"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}
引用次数: 6
Estrogen receptor modulation of some polyphenols extracted from Daucus carota as a probable mechanism for antifertility effect: An in silico study 角豆多酚对雌激素受体的调节可能是其抗生育作用的机制：一项计算机研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-09 DOI: 10.1142/s0219633620410047
M. Ganguly, Jnyandeep Hazarika, Shruti Sarma, Pranjal Bhuyan, R. Mahanta
{"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":null,"pages":null},"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}
引用次数: 4
Computational and structural studies of MeCP2 and associated mutants MeCP2及其相关突变体的计算和结构研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-08 DOI: 10.1142/s0219633620410011
Tugba G. Kucukkal, Rijul U. Amin
{"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":null,"pages":null},"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}
引用次数: 1
Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study 引入金属阳离子调节蒽醌负载硫脲连接冠醚大环的非线性光学响应：DFT研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-07-04 DOI: 10.1142/s0219633620500170
Yao Yao, Jin-Ting Ye, Xiang Li, Y. Zhang, Sinan Zhu, Y. Qiu
{"title":"Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study","authors":"Yao Yao, Jin-Ting Ye, Xiang Li, Y. Zhang, Sinan Zhu, Y. Qiu","doi":"10.1142/s0219633620500170","DOIUrl":"https://doi.org/10.1142/s0219633620500170","url":null,"abstract":"Recently, an anthraquinone-supported thiourea group linking a 1-aza-18-crown-6 macrocycle L has been the subject of extensive attention due to the perfect affinity towards metal cations. This work ...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500170","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46660265","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}
引用次数: 2
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