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Title: | Bond dissociation enthalpies in benzene derivatives and effect of substituents: an overview of density functional theory (B3LYP) based computational approach |
Authors: | Pham, Cam Nam Vo, Van Quan Nguyen, Minh Thong Pham, Thi Thu Thao |
Keywords: | Benzene derivatives Density functional theory Bond dissociation enthalpies Substituent effects Radical effect Ground State effect Total effect Hammett constants |
Issue Date: | 2017 |
Series/Report no.: | Vietnam Journal of Chemistry;No 55 .- Page.679-691 |
Abstract: | In this review, we have mainly focused on the recent computational studies on the bond dissociation enthalpies (BDE) of the X-H bonds of the para and meta substituted benzene derivatives (3Y-C₆H₄X-H and 4Y-C₆H₄X-H with X = O, S, Se, NH, PH, CH₂, SiH₂ and Y = H, F, Cl, CH₃, OCH₃, NH₂, CF₃, CN, NO₂). In addition, the remote substituent effects on the BDE(X-H), the radical stability and parent one have also been discussed in terms of the calculated ground State effect, radical effect and total effect. Model chemistry of ROB3LYP/6-311++G(d,p)//B3LYP/6-311 G(d,p) can reproduce the BDE values with the accuracy of 1.0-2.0 kcal/mol. The good linear correlations between Hammett constants and BDE values were discovered for both para and meta substitutions in phenols, thiophenols, benzeneselenols, anilines and phenylposphines with the R-squared lager than 0.94. In contrast, it does not occur in case of toluenes and phenylsilanes. |
URI: | http://dspace.ctu.edu.vn/jspui/handle/123456789/21717 |
ISSN: | 2525-2321 |
Appears in Collections: | Vietnam Journal of Chemistry |
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