Pub Date : 2020-04-14DOI: 10.1142/s0219633620500066
S. Erkan, Duran Karakaş
Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and...
{"title":"A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory","authors":"S. Erkan, Duran Karakaş","doi":"10.1142/s0219633620500066","DOIUrl":"https://doi.org/10.1142/s0219633620500066","url":null,"abstract":"Cyclometalated iridium (III) complexes (Ir1–Ir4) are calculated in detail with computational chemistry methods. The calculated structural parameters of Ir3 are compared with experimental values and...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050006"},"PeriodicalIF":2.4,"publicationDate":"2020-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500066","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45804169","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 : 2020-03-25DOI: 10.1142/s0219633620500054
M. Attarbashi, N. Z. Shiraz, M. Samadizadeh
In this study, mechanism and stereochemistry of multicomponent domino Knoevenagel/Diels–Alder reaction were investigated theoretically. Structures of reagents, transition states, intermediates, and...
{"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":"19 1","pages":"2050005"},"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}
Pub Date : 2020-03-20DOI: 10.1142/s0219633620500030
Saba Sabir, R. Khera, S. Jabeen, Z. Shafiq, Amtul Musawwir, J. Iqbal
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...
{"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":"19 1","pages":"2050003"},"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}
Pub Date : 2020-03-20DOI: 10.1142/s0219633620500042
Chen Yu, Yuzhu Liu, Qihang Zhang, Yang Yihui, Yin Wenyi
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...
溴苯是破坏自然环境、严重威胁人类健康的有机污染物之一。因此，对其降解特性进行研究具有重要意义。
{"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":"19 1","pages":"2050004"},"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}
QSAR methodology was used to assess the effects of lipophilicity (logP), molar volume (MV) and polarizability (pl) of the side chains at N2 and C5 of 20 known desoxy anthrapyrazoles on their in vitro anticancer activity expressed as the negative logarithm of the inhibitory concentration of 50% of L1210 murine leukemia cell line (1/logIC50). The main data set shows poor correlations between biological response and the descriptors with exception of MV of the C5 side chain, where a moderate correlation was discerned ( =0.60, n = 18, two outliers). To extract more information regarding mechanism, the main data set was visually classified to three clusters depending on N2 side chain. Cluster 1 containing six 5-substituted 2-[(2-hydroxyethyl) amino] ethyl anthrapyrazoles; cluster 2 contains ten 5-subsitutes 2-(diethyl amino) ethyl anthrapyrazoles and cluster 3 contains four anthrapyrazoles with miscellaneous substituents at both N2 and C5. For cluster 1, MV and pl of C5 show high correlation with biological response (R2’s = 0.75 and 0.72 respectively) while logP gives a weak correlation (R2 = 0.44). For cluster 2, the correlations 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 descriptors (~0.3). This indicates mechanistic distinction between the three clusters. Derived descriptors which represent the difference between the descriptors of N2 and C5 side chains where used to explore the presence of interplay between these descriptors in affecting variability of the biological response.
{"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":"1 1","pages":""},"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}
Pub Date : 2020-03-01DOI: 10.1142/s0219633620500091
Gitanjali Sharma, P. D. Newman, Rebecca L. Melen, J. Platts
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.
{"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":" ","pages":""},"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}
Pub Date : 2020-02-28DOI: 10.1142/s0219633620500017
N. Agrawal
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...
{"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":"19 1","pages":"2050001"},"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}
Pub Date : 2020-02-20DOI: 10.1142/s0219633620500029
Ya-min Li, Y. Lei
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 ...
{"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":"19 1","pages":"2050002"},"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}
Pub Date : 2020-02-03DOI: 10.1142/s0219633620400015
Ting Zhou, Huiwen Wang, Linlu Song, Yunjie Zhao
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...
{"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":"19 1","pages":"2040001"},"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}
Kouadio Valery Bohoussou, Anoubilé Bénié, M. Koné, Affi Baudelaire Kakou, K. Bamba, N. Ziao
The original online version of this article (Kouadio Valery Bohoussou1, Anoubile Benie2, Mamadou Guy-Richard Kone1, Affi Baudelaire Kakou2, Kafoumba Bamba1, Nahosse Ziao1) Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regio selective by the DFT Method. Computational Chemistry 5 (2017) 113-128. DOI: 10.4236/cc.2017.53010) unfortunately contains a mistake. The author wishes to correct the errors from Table 3 to Table 4, on pages 121 and the beginning of page 122.
{"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":"62 3","pages":""},"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}
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