Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine

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Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine. / Pomogaeva, Anna V.; Timoshkin, Alexey Y.

в: Journal of Computational Chemistry, Том 42, № 25, 30.09.2021, стр. 1792-1802.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{edac27f3d32f4bc59965006d0c33cab9,

title = "Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine",

abstract = "Energetic effects of solvation of SbF5, SbCl5, and 21 group 13 Lewis acids (LA) and their molecular complexes with acetonitrile and pyridine are evaluated using SMD approach. Compared to the gas phase, solvation increases the stability of boron- and aluminum-containing complexes but decreases the stability of gallium and indium-containing homologs due to larger solation energies of free LA. New Lewis acidity scales, based on the Gibbs energy of dissociation of the molecular complexes LA·pyridine and LA·acetonitrile in the gas phase, in benzene and acetonitrile solutions, are proposed.",

keywords = "group 13 elements, Lewis acidity, molecular complexes, SMD method, solvent effects, ENERGY, COMPOSITE METHOD, COMPLEXES, SOLID-STATE, MOLECULES, IMPLICIT REPRESENTATION, MODELS, PARAMETER",

author = "Pomogaeva, {Anna V.} and Timoshkin, {Alexey Y.}",

note = "Publisher Copyright: {\textcopyright} 2021 Wiley Periodicals LLC.",

year = "2021",

month = sep,

day = "30",

doi = "10.1002/jcc.26713",

language = "English",

volume = "42",

pages = "1792--1802",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "Wiley-Blackwell",

number = "25",

}

RIS

TY - JOUR

T1 - Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine

AU - Pomogaeva, Anna V.

AU - Timoshkin, Alexey Y.

PY - 2021/9/30

Y1 - 2021/9/30

N2 - Energetic effects of solvation of SbF5, SbCl5, and 21 group 13 Lewis acids (LA) and their molecular complexes with acetonitrile and pyridine are evaluated using SMD approach. Compared to the gas phase, solvation increases the stability of boron- and aluminum-containing complexes but decreases the stability of gallium and indium-containing homologs due to larger solation energies of free LA. New Lewis acidity scales, based on the Gibbs energy of dissociation of the molecular complexes LA·pyridine and LA·acetonitrile in the gas phase, in benzene and acetonitrile solutions, are proposed.

AB - Energetic effects of solvation of SbF5, SbCl5, and 21 group 13 Lewis acids (LA) and their molecular complexes with acetonitrile and pyridine are evaluated using SMD approach. Compared to the gas phase, solvation increases the stability of boron- and aluminum-containing complexes but decreases the stability of gallium and indium-containing homologs due to larger solation energies of free LA. New Lewis acidity scales, based on the Gibbs energy of dissociation of the molecular complexes LA·pyridine and LA·acetonitrile in the gas phase, in benzene and acetonitrile solutions, are proposed.

KW - group 13 elements

KW - Lewis acidity

KW - molecular complexes

KW - SMD method

KW - solvent effects

KW - ENERGY

KW - COMPOSITE METHOD

KW - COMPLEXES

KW - SOLID-STATE

KW - MOLECULES

KW - IMPLICIT REPRESENTATION

KW - MODELS

KW - PARAMETER

UR - http://www.scopus.com/inward/record.url?scp=85109154106&partnerID=8YFLogxK

U2 - 10.1002/jcc.26713

DO - 10.1002/jcc.26713

M3 - Article

AN - SCOPUS:85109154106

VL - 42

SP - 1792

EP - 1802

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 25

ER -

ID: 84604930