Original scientific paper

Ab Initio MO Study of Hydrogen Bonded Complex: Noradrenaline - Formic Acid

Milan Hodošček ; Boris Kidric Institute of Chemistry, POB. 380, 61000 Ljubljana, and LEK - Pharmaceutical and Chemical Works, Ljubljana
Darko Kocjan ; Boris Kidric Institute of Chemistry, POB. 380, 61000 Ljubljana, and LEK - Pharmaceutical and Chemical Works, Ljubljana
Tomaž Šolmajer ; Boris Kidric Institute of Chemistry, POB. 380, 61000 Ljubljana, and LEK - Pharmaceutical and Chemical Works, Ljubljana

Abstract

The ioruic complex ethanolammoni:um-carboxylate serves as
a model of the interaction between the noradrenaUne side chain
and anionic sites in the biophase. Proton transfer properties amd
the influence of water on this process were investigated using an
ab initi from the side chain nitrogen to the carboxylate oxygen is ener.
getically preferable and inclusion of a water hydration shell by
the addition of 2 or 4 water molecules is not sufficient to stabilize
the ionic form. The degree of covalency of hyd.rogen bonds
was estimated to be rather large by considering MO energy levels,
Mulliken population analysis and molecular electron density
difference plots.

Keywords

Hrčak ID:

194171

URI

https://hrcak.srce.hr/194171

Publication date:

15.2.1984.

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