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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

Fulltext: english, pdf (14 MB) pages 913-924 downloads: 142* cite
APA 6th Edition
Raos, N. (1997). Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres. Croatica Chemica Acta, 70 (4), 913-924. Retrieved from https://hrcak.srce.hr/135662
MLA 8th Edition
Raos, Nenad. "Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres." Croatica Chemica Acta, vol. 70, no. 4, 1997, pp. 913-924. https://hrcak.srce.hr/135662. Accessed 24 Nov. 2020.
Chicago 17th Edition
Raos, Nenad. "Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres." Croatica Chemica Acta 70, no. 4 (1997): 913-924. https://hrcak.srce.hr/135662
Harvard
Raos, N. (1997). 'Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres', Croatica Chemica Acta, 70(4), pp. 913-924. Available at: https://hrcak.srce.hr/135662 (Accessed 24 November 2020)
Vancouver
Raos N. Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres. Croatica Chemica Acta [Internet]. 1997 [cited 2020 November 24];70(4):913-924. Available from: https://hrcak.srce.hr/135662
IEEE
N. Raos, "Estimation of Conformational Energy of Coordination Compounds by Using the Model of Overlapping Spheres", Croatica Chemica Acta, vol.70, no. 4, pp. 913-924, 1997. [Online]. Available: https://hrcak.srce.hr/135662. [Accessed: 24 November 2020]

Abstracts
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.

Hrčak ID: 135662

URI
https://hrcak.srce.hr/135662

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