Croatica Chemica Acta, Vol. 70 No. 4, 1997.
Original scientific paper
Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres
Nenad Raos
; Institute for Medical Research and Occupational Health, Zagreb, Croatia
Abstract
The newly proposed method for the estimation of conformational energy is based on the assumption that the sterical strain is proportional to the occupancy of the volume (defined by the sphere of radius Rvi) by the van der Waals spheres of the neighbouring atoms. The method was checked on planar copper(II) bis- and aquabis-complexes with N-alkylated amino acids, yielding the correlation coefficient between the conformational energy and the sterical parameters up to r = 0.95. The proposed method has been proved not to be very dependent on the exact geometry of the molecule or the calculation procedure, but it does not seem to be very reliable for small energy differences between the conformations (< 3—5 kJ mol-1). Its future application should, therefore, be viewed as a tool for an easy elimination of high-energy conformations.
Keywords
Hrčak ID:
135662
URI
Publication date:
3.11.1997.
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