Method of ideal symmetry in four-dimensional space: Implementation in the QSPR studies on the thermochemistry of complex compounds

A. A. Toropov, A. P. Toropova

Research output: Contribution to journalArticlepeer-review

Abstract

A concept of constructing the four-dimensional molecular-structure models using the three-dimensional ideal-symmetry method is described. Five 3D- and five 4D-descriptors are defined by analogy with the well-known zero-order molecular-connectivity indices, Randić index, Zagreb group indices, and self-returning-walk index. Linear regression analysis shows that such 3D- and 4D-descriptors, in conjunction with the above-mentioned topological indices, can be used to derive the five-parameter correlation relationships characterized by the following statistical parameters: learning sample (n = 40) of ionic complexes (gas state): r = 0.9969, s = 49 kJ/mol, and F = 1093; learning sample (n = 22) of coordination compounds (crystalline state): r = 0.9972, s = 34 kJ/mol, and F = 571.

Original languageEnglish
Pages (from-to)741-747
Number of pages7
JournalRussian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya
Volume23
Issue number10
Publication statusPublished - Oct 1997

ASJC Scopus subject areas

  • Inorganic Chemistry

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