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Ab initio MO investigation of the ethanolamine–formic acid complex
Author(s) -
Šolmajer T.,
Hodošček M.,
Hadži D.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230317
Subject(s) - chemistry , proton , protonation , ab initio , formic acid , molecule , computational chemistry , carboxylic acid , proton affinity , ab initio quantum chemistry methods , base (topology) , population , stereochemistry , chemical physics , ion , organic chemistry , physics , mathematical analysis , demography , mathematics , quantum mechanics , sociology
The title complex is considered a model for the interaction of catecholamine‐type ligands with anionogenic sites of receptors. It is usually assumed that the ligands interact in the protonated form, but there is no direct evidence of this. Model computations of proton transfer processes should contribute to the elucidation of this important problem. As a first step in this direction we have made computations in the STO‐4 G base of the interaction energies, molecular electrostatic potentials, the proton potential curves, and the Mulliken population for three different arrangements of the acid and base molecules. Proton potential functions have also been computed for the complexes with two water molecules attached to the acid. The deeper potential well is nearer to the carboxylic oxygen in all cases examined.