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DFT studies on the diastereoselectivity and regioselectivity of multicomponent domino Knoevenagel/Diels–Alder reaction 多组分多米诺Knoevenagel/ Diels-Alder反应非对映选择性和区域选择性的DFT研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-03-25 DOI: 10.1142/s0219633620500054
M. Attarbashi, N. Z. Shiraz, M. Samadizadeh
{"title":"DFT studies on the diastereoselectivity and regioselectivity of multicomponent domino Knoevenagel/Diels–Alder reaction","authors":"M. Attarbashi, N. Z. Shiraz, M. Samadizadeh","doi":"10.1142/s0219633620500054","DOIUrl":"https://doi.org/10.1142/s0219633620500054","url":null,"abstract":"In this study, mechanism and stereochemistry of multicomponent domino Knoevenagel/Diels–Alder reaction were investigated theoretically. Structures of reagents, transition states, intermediates, and...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500054","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42594204","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
Tuning the optoelectronic properties of Benzo Thiophene (BT-CIC) based non-fullerene acceptor organic solar cell 苯并噻吩（BT-CIC）基非富勒烯受体有机太阳能电池光电性能的调节
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-03-20 DOI: 10.1142/s0219633620500030
Saba Sabir, R. Khera, S. Jabeen, Z. Shafiq, Amtul Musawwir, J. Iqbal
{"title":"Tuning the optoelectronic properties of Benzo Thiophene (BT-CIC) based non-fullerene acceptor organic solar cell","authors":"Saba Sabir, R. Khera, S. Jabeen, Z. Shafiq, Amtul Musawwir, J. Iqbal","doi":"10.1142/s0219633620500030","DOIUrl":"https://doi.org/10.1142/s0219633620500030","url":null,"abstract":"Organic solar cells have become a center of attention in the field of research and technology due to its remarkable features. In the current research work, we designed Benzo Thiophene (BT-CIC) base...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500030","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41384662","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: 18
Degradation of bromobenzene via external electric field 外加电场降解溴苯
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-03-20 DOI: 10.1142/s0219633620500042
Chen Yu, Yuzhu Liu, Qihang Zhang, Yang Yihui, Yin Wenyi
{"title":"Degradation of bromobenzene via external electric field","authors":"Chen Yu, Yuzhu Liu, Qihang Zhang, Yang Yihui, Yin Wenyi","doi":"10.1142/s0219633620500042","DOIUrl":"https://doi.org/10.1142/s0219633620500042","url":null,"abstract":"Bromobenzene is one of the organic pollutants that damage the natural environment and poses a serious threat to human health. Therefore, it is meaningful to study its degradation characteristics un...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500042","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41314099","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: 5
Activity Trends in Desoxy Anthrapyrazoles: The Influence of Molar Volume, Polarizability and Lipophilicity of N2 C5 Side Chains on Their Anticancer Response 脱氧蒽唑的活性趋势:N2 C5侧链的摩尔体积、极化性和亲脂性对其抗癌反应的影响
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-03-03 DOI: 10.4236/cc.2020.82003
H. Hashim, M. O. El-Fakii, A. Saeed
{"title":"Activity Trends in Desoxy Anthrapyrazoles: The Influence of Molar Volume, Polarizability and Lipophilicity of N2 C5 Side Chains on Their Anticancer Response","authors":"H. Hashim, M. O. El-Fakii, A. Saeed","doi":"10.4236/cc.2020.82003","DOIUrl":"https://doi.org/10.4236/cc.2020.82003","url":null,"abstract":"QSAR methodology was used to assess the effects of lipophilicity (logP), \u0000molar volume (MV) and polarizability (pl) of the side chains at N2 and C5 of 20 known desoxy anthrapyrazoles on their in \u0000vitro anticancer activity expressed as the negative logarithm of the \u0000inhibitory concentration of 50% of L1210 murine leukemia cell line (1/logIC50). \u0000The main data set shows poor correlations between biological response and the \u0000descriptors with exception of MV of the C5 side chain, \u0000where a moderate correlation was discerned ( =0.60, n = 18, \u0000two outliers). To extract more information regarding mechanism, the \u0000main data set was visually classified to three clusters depending on N2 side chain. Cluster 1 containing six 5-substituted \u00002-[(2-hydroxyethyl) amino] ethyl anthrapyrazoles; cluster 2 contains ten 5-subsitutes 2-(diethyl \u0000amino) ethyl anthrapyrazoles and cluster 3 contains four anthrapyrazoles \u0000with miscellaneous substituents at both N2 and C5. \u0000For cluster 1, MV and pl of C5 show high correlation \u0000with biological response (R2’s = 0.75 and 0.72 \u0000respectively) while logP gives \u0000a weak correlation (R2 = 0.44). For cluster 2, the \u0000correlations of logP and pl of C2side chain are higher (=0.66 and 0.62 respectively) compared with MV (=0.16). Cluster 3 shows very poor correlation with all \u0000descriptors (~0.3). This indicates mechanistic distinction between the three clusters. \u0000Derived descriptors which represent the difference between the descriptors of N2 and C5 side chains where used to explore the presence of \u0000interplay between these descriptors in affecting variability of the biological \u0000response.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76420150","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
Computational design of an intramolecular frustrated lewis pair catalyst for enantioselective hydrogenation 分子内挫败lewis对映选择性加氢催化剂的计算设计
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-03-01 DOI: 10.1142/s0219633620500091
Gitanjali Sharma, P. D. Newman, Rebecca L. Melen, J. Platts
{"title":"Computational design of an intramolecular frustrated lewis pair catalyst for enantioselective hydrogenation","authors":"Gitanjali Sharma, P. D. Newman, Rebecca L. Melen, J. Platts","doi":"10.1142/s0219633620500091","DOIUrl":"https://doi.org/10.1142/s0219633620500091","url":null,"abstract":"We report DFT calculations on potential intramolecular, enantioselective hydrogenation catalysts based around borenium-carbenes based on a camphor scaffold. Using the M06-2X meta-hybrid functional, we find frustrated Lewis pair (FLP) behavior with suitably chosen linkers that prevent association of Lewis bases with the borenium center. These intramolecular FLPs are predicted to be able to heterolytically dissociate H2. Barriers to dissociation and the endo/exoergic nature of the reaction can be tuned by the nature of the base and substituent on B. The reactivity of the hydrogenated FLP catalyst with olefin and carbonyl substrates is then explored: we predict concerted reactions for all substrates considered with relatively low barriers and large exoergic character. Hydrogenation of both faces of a prochiral substrate is also examined, indicating a small but significant variation in reaction barrier in favor of the Si-face, ascribed to stronger interactions with the aromatic [Formula: see text]-system in the TS compared to the Re-face.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500091","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43180294","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
Pharmacophore modeling and 3D-QSAR studies of 2,4-disubstituted pyrimidine derivatives as Janus kinase 3 inhibitors Janus激酶3抑制剂2,4-二取代嘧啶衍生物的药效团建模和3D-QSAR研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-02-28 DOI: 10.1142/s0219633620500017
N. Agrawal
{"title":"Pharmacophore modeling and 3D-QSAR studies of 2,4-disubstituted pyrimidine derivatives as Janus kinase 3 inhibitors","authors":"N. Agrawal","doi":"10.1142/s0219633620500017","DOIUrl":"https://doi.org/10.1142/s0219633620500017","url":null,"abstract":"A robust pharmacophore model was developed and the structure-activity relationship was analyzed using 71 pyrimidine derivatives reported for covalent Janus Kinase 3 (JAK3) inhibition. Pharmacophore...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500017","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46621896","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
H(D)+LiH+→H2(HD)+Li+ reaction dynamics on its ground electronic state X1A1 and vector correlations H(D)+LiH+→H2(HD)+Li+在其基电子态X1A1上的反应动力学及矢量相关性
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-02-20 DOI: 10.1142/s0219633620500029
Ya-min Li, Y. Lei
{"title":"H(D)+LiH+→H2(HD)+Li+ reaction dynamics on its ground electronic state X1A1 and vector correlations","authors":"Ya-min Li, Y. Lei","doi":"10.1142/s0219633620500029","DOIUrl":"https://doi.org/10.1142/s0219633620500029","url":null,"abstract":"Dynamics of the H(D)+LiH+→H2(HD)+Li+ reaction has been investigated by means of quasi-classical trajectory (QCT) calculations on the ground state X1A1 potential energy surface. The H2 (HD) product ...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500029","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46918654","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
Computational study of switching mechanism in add A-riboswitch add - a -核糖开关开关机制的计算研究
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-02-03 DOI: 10.1142/s0219633620400015
Ting Zhou, Huiwen Wang, Linlu Song, Yunjie Zhao
{"title":"Computational study of switching mechanism in add A-riboswitch","authors":"Ting Zhou, Huiwen Wang, Linlu Song, Yunjie Zhao","doi":"10.1142/s0219633620400015","DOIUrl":"https://doi.org/10.1142/s0219633620400015","url":null,"abstract":"Riboswitch can bind small molecules to regulate gene expression. Unlike other RNAs, riboswitch relies on its conformational switching for regulation. However, the understanding of the switching mec...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620400015","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45914581","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
Erratum to “Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method” [Computational Chemistry 5 (2017) 113-128] “(2,2)-二氯(乙基)芳基膦与双(2,2)-二氯(乙基)芳基膦区域选择性氢化反应的DFT理论研究”[计算化学5(2017)113-128]的校误。
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2020-01-02 DOI: 10.4236/cc.2020.81002
Kouadio Valery Bohoussou, Anoubilé Bénié, M. Koné, Affi Baudelaire Kakou, K. Bamba, N. Ziao
{"title":"Erratum to “Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method” [Computational Chemistry 5 (2017) 113-128]","authors":"Kouadio Valery Bohoussou, Anoubilé Bénié, M. Koné, Affi Baudelaire Kakou, K. Bamba, N. Ziao","doi":"10.4236/cc.2020.81002","DOIUrl":"https://doi.org/10.4236/cc.2020.81002","url":null,"abstract":"The original online version of this article (Kouadio Valery Bohoussou1, \u0000Anoubile Benie2, Mamadou Guy-Richard Kone1, Affi Baudelaire Kakou2, Kafoumba \u0000Bamba1, Nahosse Ziao1) Theoretical Study of the Reaction of (2, \u00002)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine \u0000by Hydrophosphination Regio selective by the DFT Method. \u0000Computational Chemistry 5 (2017) 113-128. DOI: 10.4236/cc.2017.53010) \u0000unfortunately contains a mistake. The author wishes to correct the errors \u0000from Table 3 to Table 4, on pages 121 and the beginning of page 122.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2020-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72499051","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
Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations 基于IEF-PCM计算的多氯联苯半衰期预测
IF 2.4
Journal of Theoretical & Computational Chemistry Pub Date : 2019-12-02 DOI: 10.1142/s0219633619500330
Shi-Jun Liao, Xinliang Yu, Jianfang Chen, Xianwei Huang
{"title":"Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations","authors":"Shi-Jun Liao, Xinliang Yu, Jianfang Chen, Xianwei Huang","doi":"10.1142/s0219633619500330","DOIUrl":"https://doi.org/10.1142/s0219633619500330","url":null,"abstract":"Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-square (rms) errors of 0.0352 for the training set and 0.0446 for the test set, which are less than that of the previous models reported. The results suggest that it is feasible to build SVM models for the half-lives of PCBs with IEF-PCM and B3LYP/6-31G(d) for deriving structural descriptors.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2019-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633619500330","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46164479","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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