Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i>Para</i>-Substituted Anilines and Phenols

This report presents the N–H and O–H bond dissociation energies (BDEs) and enthalpies (BDEts) of 27 para-substituted anilines and phenols using Density Functional Theory (DFT) with functional wB97X-D and basis set 6-31G**. The computed BDEs/ BDEts show a strong correlation with the calculated rotati...

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Autor principal:	Ali Hussain Yateem
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Department of Chemistry, Universitas Gadjah Mada 2022-01-01
Colecção:	Indonesian Journal of Chemistry
Assuntos:	rotational barrier bond dissociation energy bond dissociation enthalpy electron-donating/electron-withdrawing groups substituent effect
Acesso em linha:	https://jurnal.ugm.ac.id/ijc/article/view/68687
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