Density functional study of complexes between Lewis acids and bases

Vicenç Branchadell; Abdelouahid Sbai; Antonio Oliva

doi:10.1021/j100017a029

Density functional study of complexes between Lewis acids and bases

Vicenç Branchadell, Abdelouahid Sbai, Antonio Oliva

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

53 Citations (Scopus)

Abstract

Donor-acceptor complexes of ammonia and formaldehyde with MX3 (M = B, Al and X = H, F, Cl) have been studied using density functional methods. The optimized geometries and the formation energies of the complexes have been compared with ab initio results. The interaction between Lewis acids and bases has been analyzed in terms of steric and electronic effects. A different Lewis acidity scale is obtained depending on the Lewis base. This result has been rationalized in terms of the energy necessary to distort the Lewis acid molecules. © 1995 American Chemical Society.

Original language	English
Pages (from-to)	6472-6476
Journal	Journal of Physical Chemistry
Volume	99
Issue number	17
DOIs	https://doi.org/10.1021/j100017a029
Publication status	Published - 1 Jan 1995

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title = "Density functional study of complexes between Lewis acids and bases",

abstract = "Donor-acceptor complexes of ammonia and formaldehyde with MX3 (M = B, Al and X = H, F, Cl) have been studied using density functional methods. The optimized geometries and the formation energies of the complexes have been compared with ab initio results. The interaction between Lewis acids and bases has been analyzed in terms of steric and electronic effects. A different Lewis acidity scale is obtained depending on the Lewis base. This result has been rationalized in terms of the energy necessary to distort the Lewis acid molecules. {\textcopyright} 1995 American Chemical Society.",

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T1 - Density functional study of complexes between Lewis acids and bases

AU - Branchadell, Vicenç

AU - Sbai, Abdelouahid

AU - Oliva, Antonio

PY - 1995/1/1

Y1 - 1995/1/1

N2 - Donor-acceptor complexes of ammonia and formaldehyde with MX3 (M = B, Al and X = H, F, Cl) have been studied using density functional methods. The optimized geometries and the formation energies of the complexes have been compared with ab initio results. The interaction between Lewis acids and bases has been analyzed in terms of steric and electronic effects. A different Lewis acidity scale is obtained depending on the Lewis base. This result has been rationalized in terms of the energy necessary to distort the Lewis acid molecules. © 1995 American Chemical Society.

AB - Donor-acceptor complexes of ammonia and formaldehyde with MX3 (M = B, Al and X = H, F, Cl) have been studied using density functional methods. The optimized geometries and the formation energies of the complexes have been compared with ab initio results. The interaction between Lewis acids and bases has been analyzed in terms of steric and electronic effects. A different Lewis acidity scale is obtained depending on the Lewis base. This result has been rationalized in terms of the energy necessary to distort the Lewis acid molecules. © 1995 American Chemical Society.

U2 - 10.1021/j100017a029

DO - 10.1021/j100017a029

M3 - Article

VL - 99

SP - 6472

EP - 6476

IS - 17

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