engleski

Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres

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 R_vi) 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 geoemtry 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.

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