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Título : Energetics and structural properties of neutral and deprotonated phenyl carbinols
Autor : Dávalos, Juan Z.
Guerrero, Andrés
Valderrama-Negrón, Ana C.
Romero, Violeta
Lago, Alexsandre F.
Palabras clave : Phenyl carbinols;Enthalpy of formation;Combustion;Sublimation;Intrinsic acidity;DFT(M05)
Fecha de publicación : feb-2016
Editorial : Academic Press
URI Relacionado: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84959419472&doi=10.1016%2fj.jct.2016.02.010&partnerID=40&md5=453123ff9b15bc1244260cae1df49c70
Resumen : Theoretical and experimental studies on the energetics, structure and other physicochemical properties of neutral 1-phenylethanol (1OH), diphenylmethanol (2OH) and triphenylmethanol (3OH) and their corresponding deprotonated anions (oxyanions, formed by deprotonation of the OH group) are reported in this work. The standard enthalpies of formation in the gas phase at 298.15 K, (g) have been determined. Quantum chemical calculations, at the DFT (particularly M05-2X method) and in some cases at the ab initio (G3) levels, have shed light on structural and electronic effects on the thermodynamic stability and intrinsic acidity of the studied compounds. These calculations confirmed the excellent consistency of the experimental results.
URI : http://cybertesis.uni.edu.pe/handle/uni/3331
ISSN : 219614
Correo electrónico : jdavalos@iqfr.csic.es
Derechos: info:eu-repo/semantics/embargoedAccess
Aparece en las colecciones: Instituto General de Investigación

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