This article is cited in 23 papers

The Strain Energy, Geometrical Structure, and Spin–Spin Coupling Constants of Cyclic Hydrocarbons

M. P. Kozina, V. S. Mastryukov, E. M. Mil'vitskaya

Lomonosov Moscow State University, Faculty of Chemistry

Abstract: The thermochemical data and spin–spin coupling constants (SSCC) are compared with the geometrical parameters of molecules investigated in the gas phase by electron diffraction and microwave spectroscopy. Cycloalkanes C_nH_2n, cycloalkenes C_nH_2n–2, cyclo-1,3-dienes, bicyclo[n.1.0]alkanes, and bicyclo[n.m.1]alkanes have been chosen as objects of investigation. Using the method of least squares, 13 empirical equations, relating the strain energy and the SSCC, on the one hand, to the internuclear distances and the valence and dihedral angles, on the other, have been fitted. The equations can be used to estimate the characteristics of compounds which have not been investigated.
The bibliography includes 170 references.

UDC: 539.27+541.11

DOI: 10.1070/RC1982v051n08ABEH002906

 English version: Russian Chemical Reviews, 1982, 51:8, 765–787

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