ScienceAsia 11 (1985): 135-139 |doi: 10.2306/scienceasia1513-1874.1985.11.135

A MONTE CARLO STUDY ON THE INFLUENCE OF MACROCYCLIC COMPOUNDS ON THE STRUCTURE OF WATER

SUPOT V. HANNONGBUA^a AND BERND - MICHAEL RODE^b

ABSTRACT: The water structure around a 1,4,7,10 - tetraazacyclododecane molecule has been investigated by means of Monte - Carlo simulation based on ab - initio potentials. The hydration structure is visualized by water distribution plots derived from the radial distribution functions after evaluation of approximately one million configurations.

     Differences between hydrophobic and hydrophilic regions of the molecule are well reflected by the simu!ation and a distinct hydration structure can be recognized which also allows conclusions on the role of the solvent in the complexation reaction of macrocyclic compounds.

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a Institut filr Anorganische und Analytische Chemie, Universitaet Innsbruck, Austria
b Department of Chemistry, Faculty of Science, Chukzlongkom University, Bangkok, Thailand

Received 8 August 1985