Ab initio study of the solvent effect on the basicity of methylamines

S. Galera; A. Oliva; J. M. Lluch; J. Bertrán

doi:10.1016/0166-1280(84)80111-6

Ab initio study of the solvent effect on the basicity of methylamines

S. Galera, A. Oliva, J. M. Lluch, J. Bertrán

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Abstract

An ab initio study of the irregular ordering of the basicity of methylamines in aqueous solution has been done. The calculations have been carried out with the STO-3G basis set in the framework of the supermolecule model. The results obtained show that the number and strength of hydrogen bonds play an important role in the explanation of the experimental facts. © 1984.

Original language	English
Pages (from-to)	15-21
Journal	Journal of Molecular Structure: THEOCHEM
Volume	110
Issue number	1-2
DOIs	https://doi.org/10.1016/0166-1280(84)80111-6
Publication status	Published - 1 Jan 1984

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title = "Ab initio study of the solvent effect on the basicity of methylamines",

abstract = "An ab initio study of the irregular ordering of the basicity of methylamines in aqueous solution has been done. The calculations have been carried out with the STO-3G basis set in the framework of the supermolecule model. The results obtained show that the number and strength of hydrogen bonds play an important role in the explanation of the experimental facts. {\textcopyright} 1984.",

author = "S. Galera and A. Oliva and Lluch, \{J. M.\} and J. Bertr{\'a}n",

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T1 - Ab initio study of the solvent effect on the basicity of methylamines

AU - Galera, S.

AU - Oliva, A.

AU - Lluch, J. M.

AU - Bertrán, J.

PY - 1984/1/1

Y1 - 1984/1/1

N2 - An ab initio study of the irregular ordering of the basicity of methylamines in aqueous solution has been done. The calculations have been carried out with the STO-3G basis set in the framework of the supermolecule model. The results obtained show that the number and strength of hydrogen bonds play an important role in the explanation of the experimental facts. © 1984.

AB - An ab initio study of the irregular ordering of the basicity of methylamines in aqueous solution has been done. The calculations have been carried out with the STO-3G basis set in the framework of the supermolecule model. The results obtained show that the number and strength of hydrogen bonds play an important role in the explanation of the experimental facts. © 1984.

UR - https://www.scopus.com/pages/publications/0009316267

U2 - 10.1016/0166-1280(84)80111-6

DO - 10.1016/0166-1280(84)80111-6

M3 - Article

SN - 0166-1280

VL - 110

SP - 15

EP - 21

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-2

ER -

Ab initio study of the solvent effect on the basicity of methylamines

Abstract

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