Código QR (código de barras bidimensional)

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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Hovedforfatter: Ali Hussain Yateem
Format: Artigo
Sprog:Inglês
Udgivet: Department of Chemistry, Universitas Gadjah Mada 2022-01-01
Serier:Indonesian Journal of Chemistry
Fag:
rotational barrier
bond dissociation energy
bond dissociation enthalpy
electron-donating/electron-withdrawing groups
substituent effect
Online adgang:https://jurnal.ugm.ac.id/ijc/article/view/68687
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