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*in:	Ali Hussain Yateem [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	rotational barrier bond dissociation energy bond dissociation enthalpy electron-donating/electron-withdrawing groups substituent effect

Übergeordnetes Werk:	In: Indonesian Journal of Chemistry - Department of Chemistry, Universitas Gadjah Mada, 2017, 22(2022), 1, Seite 179-191
Übergeordnetes Werk:	volume:22 ; year:2022 ; number:1 ; pages:179-191

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc Journal toc

DOI / URN:	10.22146/ijc.68687

Katalog-ID:	DOAJ045571724

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callnumber-first	Q - Science
author	Ali Hussain Yateem
spellingShingle	Ali Hussain Yateem misc QD1-999 misc rotational barrier misc bond dissociation energy misc bond dissociation enthalpy misc electron-donating/electron-withdrawing groups misc substituent effect misc Chemistry Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i<Para</i<-Substituted Anilines and Phenols
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topic_title	QD1-999 Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i<Para</i<-Substituted Anilines and Phenols rotational barrier bond dissociation energy bond dissociation enthalpy electron-donating/electron-withdrawing groups substituent effect
topic	misc QD1-999 misc rotational barrier misc bond dissociation energy misc bond dissociation enthalpy misc electron-donating/electron-withdrawing groups misc substituent effect misc Chemistry
topic_unstemmed	misc QD1-999 misc rotational barrier misc bond dissociation energy misc bond dissociation enthalpy misc electron-donating/electron-withdrawing groups misc substituent effect misc Chemistry
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title	Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i<Para</i<-Substituted Anilines and Phenols
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title_full	Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i<Para</i<-Substituted Anilines and Phenols
author_sort	Ali Hussain Yateem
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title_sort	rotational barrier and bond dissociation energy and enthalpy: computational study of the substituent effects in <i<para</i<-substituted anilines and phenols
callnumber	QD1-999
title_auth	Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i<Para</i<-Substituted Anilines and Phenols
abstract	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 rotational barrier (RB) around phenyl–NH2 and phenyl–OH bonds of the parent neutral molecules. Electron-withdrawing (EW) substituents increased RB and BDEs/BDEts, while electron-donating (ED) substituents caused opposite behavior. Geometric, atomic, molecular, and spectroscopic properties of NH2 and OH groups in neutral anilinic and phenolic molecules exhibited excellent correlations with RB and BDEs/BDEts. The geometry around heteroatoms of the radicals displayed constant geometrical changes for all substituents. Spin density maps confirmed that the unpaired electrons in radicals are delocalized in heteroatoms and phenyl rings for all the para-substituents. Spin delocalization in both types of radicals was further enhanced in the presence of para-ED substituents. The increase in electronic density around heteroatoms of radicals with the strength of ED substituents was found proportional to that in neutral molecules. Therefore, the N–H and O–H BDE/BDEt are mainly governed by the stabilization/destabilization of the neutral molecules and, to a significantly lower extent, the stabilization of radicals in the case of strong ED groups.
abstractGer	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 rotational barrier (RB) around phenyl–NH2 and phenyl–OH bonds of the parent neutral molecules. Electron-withdrawing (EW) substituents increased RB and BDEs/BDEts, while electron-donating (ED) substituents caused opposite behavior. Geometric, atomic, molecular, and spectroscopic properties of NH2 and OH groups in neutral anilinic and phenolic molecules exhibited excellent correlations with RB and BDEs/BDEts. The geometry around heteroatoms of the radicals displayed constant geometrical changes for all substituents. Spin density maps confirmed that the unpaired electrons in radicals are delocalized in heteroatoms and phenyl rings for all the para-substituents. Spin delocalization in both types of radicals was further enhanced in the presence of para-ED substituents. The increase in electronic density around heteroatoms of radicals with the strength of ED substituents was found proportional to that in neutral molecules. Therefore, the N–H and O–H BDE/BDEt are mainly governed by the stabilization/destabilization of the neutral molecules and, to a significantly lower extent, the stabilization of radicals in the case of strong ED groups.
abstract_unstemmed	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 rotational barrier (RB) around phenyl–NH2 and phenyl–OH bonds of the parent neutral molecules. Electron-withdrawing (EW) substituents increased RB and BDEs/BDEts, while electron-donating (ED) substituents caused opposite behavior. Geometric, atomic, molecular, and spectroscopic properties of NH2 and OH groups in neutral anilinic and phenolic molecules exhibited excellent correlations with RB and BDEs/BDEts. The geometry around heteroatoms of the radicals displayed constant geometrical changes for all substituents. Spin density maps confirmed that the unpaired electrons in radicals are delocalized in heteroatoms and phenyl rings for all the para-substituents. Spin delocalization in both types of radicals was further enhanced in the presence of para-ED substituents. The increase in electronic density around heteroatoms of radicals with the strength of ED substituents was found proportional to that in neutral molecules. Therefore, the N–H and O–H BDE/BDEt are mainly governed by the stabilization/destabilization of the neutral molecules and, to a significantly lower extent, the stabilization of radicals in the case of strong ED groups.
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title_short	Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i<Para</i<-Substituted Anilines and Phenols
url	https://doi.org/10.22146/ijc.68687 https://doaj.org/article/4c61ec00a16f469f93eb306829abf59f https://jurnal.ugm.ac.id/ijc/article/view/68687 https://doaj.org/toc/1411-9420 https://doaj.org/toc/2460-1578
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Rotational Barrier and Bond Dissociation Energy and Enthalpy: Computational Study of the Substituent Effects in <i<Para</i<-Substituted Anilines and Phenols

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