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Model Studies on the Binding of Lithium and Beryllium in Biological Systems
Author(s) -
Blomberg M. R. A.,
FischerHjalmars I.,
HenrikssonEnflo A.
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000014
Subject(s) - chemistry , planarity testing , beryllium , binding energy , ab initio , lithium (medication) , crystallography , computational chemistry , quantum chemical , atomic physics , molecule , organic chemistry , medicine , physics , endocrinology
Complexes [(C 2 H 2 X 2 ) 2 M] n with ligating atoms X = O, S and central atoms M = Li ( n = 0, ± 1) and Be ( n = 0, ± 2) have been studied by quantum chemical ab initio calculations. Total energies, relative binding energies and orbital energies of mainly planar complexes of standard geometry have been studied. The effect of variation of geometry including non‐planarity has also been considered. The primary binding region is found to contain appreciable interactions not only within pairs MX but for the sulfur case also of the type XX'. The chelate form of the ligands is shown to be essential to the properties of the complexes.