TY - JOUR

T1 - Method of ideal symmetry in four-dimensional space

T2 - Implementation in the QSPR studies on the thermochemistry of complex compounds

AU - Toropov, A. A.

AU - Toropova, A. P.

PY - 1997/10

Y1 - 1997/10

N2 - 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.

AB - 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.

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M3 - Article

AN - SCOPUS:0344286837

VL - 23

SP - 741

EP - 747

JO - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

JF - Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya

SN - 1070-3284

IS - 10

ER -