Open AccessCONSTANTS OF SPIN-SPIN INTERACTION BETWEEN CARBON NUCLEI IN STERICALLY STRESSED SYSTEMS ON THE EXAMPLE OF BICYCLOPENTANES AND BICYCLOHEXANES
Author(s) -
Elena Chirkina,
Leonid B. Krivdin
Publication year - 2021
Publication title -
sbornik naučnyh trudov angarskogo gosudarstvennogo tehničeskogo universiteta
Language(s) - English
Resource type - Journals
ISSN - 2686-7788
DOI - 10.36629/2686-7788-2021-1-1-97-95
Subject(s) - bicyclic molecule , pentane , chemistry , steric effects , spin (aerodynamics) , orbital hybridisation , hexane , computational chemistry , carbon fibers , atomic orbital , stereochemistry , crystallography , molecular orbital , organic chemistry , molecule , thermodynamics , materials science , physics , quantum mechanics , valence bond theory , composite number , composite material , electron
Within the framework of the self-consistent theory of finite perturbations SCPT INDO, the calculation of the spin-spin interaction constants 13C-13C with preliminary optimization of geometric parameters in 16 bicyclo derivatives is carried out[2.1.0] pentane and 11 bicyclo derivatives[2.2.0]hexane. According to the results of the calculations, the bridge connection in the studied series of compounds is characterized by an unusually low s-character of hybrid orbitals, amounting to 4.8-8.8 % in bicyclo derivatives[2.1.0] pentane and 11.3-12.9 % in bicyclo derivatives[2.2.0]hexane, which corresponds to the orbital hybridization from sp10. 30 to sp19. 92 in bicyclo[2.1.0]pentanes and from sp6. 76 to sp7. 89 in bicyclo[2.2.0]hexanes. The spin-spin interaction constants between bridged and non-bridged, or between two non-bridged carbon atoms in the studied series of compounds correlate with the corresponding spin-spin interaction constants 13C-13C in isostructured cyclopropanes and cyclobutanes, which indicates close hybridization