ScienceAsia 11 (1985): 129-133 |doi: 10.2306/scienceasia1513-1874.1985.11.129

QUANTUM CHEMICAL INVESTIGATIONS ON ION-DIPEPTIDE COMPLEX FORMATION

JUMRAS LIMTRAKUL,^a S. KOKPOL^b and B.M. RODE^b,c

ABSTRACT: The binding of cations to aliphatic dipeptides is studied at the example of glycylglycine and Na⁺ ion by means of ab initio LCAO-MO-SCF calculation using a minimal GLO basis set. Information gained about various reactive sites and geometries are presented. It was found that the simultaneous binding of metal ion to both oxygens of CO^-₂ group in the zwitterionic form of the ligand is the most favourable form. The data on Na+ complexation are discussed in relation to the ion's hydration energy.

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a Department of Chemistry, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand
b Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, Thailand

Received 8 August 1985