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...

Descrizione completa

Dettagli Bibliografici

Autore principale:	Ali Hussain Yateem
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	Department of Chemistry, Universitas Gadjah Mada 2022-01-01
Serie:	Indonesian Journal of Chemistry
Soggetti:	rotational barrier bond dissociation energy bond dissociation enthalpy electron-donating/electron-withdrawing groups substituent effect
Accesso online:	https://jurnal.ugm.ac.id/ijc/article/view/68687
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!