Energetics and structural properties of neutral and deprotonated phenyl carbinols

Juan Z. Dávalos; Andrés Guerrero; Ana C. Valderrama-Negrón; Violeta Romero; Alexsandre F. Lago

doi:10.1016/j.jct.2016.02.010

Energetics and structural properties of neutral and deprotonated phenyl carbinols

Título traducido de la contribución: Propiedades energéticas y estructurales de fenil carbinoles neutros y desprotonados

Juan Z. Dávalos, Andrés Guerrero, Ana C. Valderrama-Negrón, Violeta Romero, Alexsandre F. Lago

Facultad de Ciencias Empresariales y Económicas

Resultado de la investigación: Contribución a una revista › Artículo (Contribución a Revista) › revisión exhaustiva

4 Citas (Scopus)

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 T = 298.15 K, _ΔfHm0(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.

Título traducido de la contribución	Propiedades energéticas y estructurales de fenil carbinoles neutros y desprotonados
Idioma original	Inglés
Páginas (desde-hasta)	315-321
Número de páginas	7
Publicación	Journal of Chemical Thermodynamics
Volumen	97
DOI	https://doi.org/10.1016/j.jct.2016.02.010
Estado	Publicada - 1 jun. 2016

Palabras Clave

Phenyl carbinols
Enthalpy of formation
Combustion
Sublimation
Intrinsic acidity
DFT(M05)

Acceder al documento

10.1016/j.jct.2016.02.010

Otros archivos y enlaces

Enlace a la publicación en Scopus

Citar esto

@article{1f5522f3e8f14c7a99a44667038c5ea6,

title = "Energetics and structural properties of neutral and deprotonated phenyl carbinols",

abstract = "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 T = 298.15 K, ΔfHm0(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.",

keywords = "Combustion, DFT(M05), Enthalpy of formation, Intrinsic acidity, Phenyl carbinols, Sublimation, Phenyl carbinols, Enthalpy of formation, Combustion, Sublimation, Intrinsic acidity, DFT(M05)",

author = "D{\'a}valos, {Juan Z.} and Andr{\'e}s Guerrero and Valderrama-Negr{\'o}n, {Ana C.} and Violeta Romero and Lago, {Alexsandre F.}",

note = "Funding Information: This work is dedicated in memoriam to Prof. Manuel Ribeiro da Silva. The support of the Spanish MICINN Project CTQ2009-13652 is gratefully acknowledged. J.Z.D. and A.C.V.N also thank peruvian PNICP (INN{\'O}VATE PER{\'U}, ECIP-1-P-030-14) Grants. A.F.L acknowledges the support from the Brazilian agencies FAPESP, CNPq and CAPES. Publisher Copyright: {\textcopyright} 2016 Elsevier Ltd. All rights reserved.",

year = "2016",

month = jun,

day = "1",

doi = "10.1016/j.jct.2016.02.010",

language = "Ingl{\'e}s",

volume = "97",

pages = "315--321",

journal = "Journal of Chemical Thermodynamics",

issn = "0021-9614",

}

TY - JOUR

T1 - Energetics and structural properties of neutral and deprotonated phenyl carbinols

AU - Dávalos, Juan Z.

AU - Guerrero, Andrés

AU - Valderrama-Negrón, Ana C.

AU - Romero, Violeta

AU - Lago, Alexsandre F.

N1 - Funding Information: This work is dedicated in memoriam to Prof. Manuel Ribeiro da Silva. The support of the Spanish MICINN Project CTQ2009-13652 is gratefully acknowledged. J.Z.D. and A.C.V.N also thank peruvian PNICP (INNÓVATE PERÚ, ECIP-1-P-030-14) Grants. A.F.L acknowledges the support from the Brazilian agencies FAPESP, CNPq and CAPES. Publisher Copyright: © 2016 Elsevier Ltd. All rights reserved.

PY - 2016/6/1

Y1 - 2016/6/1

N2 - 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 T = 298.15 K, ΔfHm0(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.

AB - 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 T = 298.15 K, ΔfHm0(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.

KW - Combustion

KW - DFT(M05)

KW - Enthalpy of formation

KW - Intrinsic acidity

KW - Phenyl carbinols

KW - Sublimation

KW - Phenyl carbinols

KW - Enthalpy of formation

KW - Combustion

KW - Sublimation

KW - Intrinsic acidity

KW - DFT(M05)

UR - http://www.scopus.com/inward/record.url?scp=84959419472&partnerID=8YFLogxK

U2 - 10.1016/j.jct.2016.02.010

DO - 10.1016/j.jct.2016.02.010

M3 - Artículo (Contribución a Revista)

AN - SCOPUS:84959419472

SN - 0021-9614

VL - 97

SP - 315

EP - 321

JO - Journal of Chemical Thermodynamics

JF - Journal of Chemical Thermodynamics

ER -

Energetics and structural properties of neutral and deprotonated phenyl carbinols

Resumen

Palabras Clave

Acceder al documento

Otros archivos y enlaces

Huella

Citar esto