ScienceAsia 13 (1987): 047-055 |doi: 10.2306/scienceasia1513-1874.1987.13.047

THE ROLE OF SOLVATION FOR THE MACROCYCLIC EFFECT

BERND M. RODE,^* VITHAYA W. RUANGPORNVISUTI and SUPOT V. HANNONGBUA

ABSTRACT: The role of solvation in the complex formation of macrocyclic compounds is discussed on the basis of comparative Monte Carlo Simulation studies of the ligand 1, 4, 7, 10-tetraazacyclododecane (Cyclen) and its magnesium complex. Both compounds have characteristic and strongly different hydration structures, with that of the complex being by far the more ordered. According to the results, it has to be expected that it will be enthalpic rather than entropic effects of hydration, which influence the stability of macrocyclic complexes and that substitutions at the macrocyclic's nitrogen atoms may have a considerable influence on solvation contributions to the macrocyclic effect.

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Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10500, Thailand.

Received 10 January 1987