GRNTI 31.05 Общелабораторное химическое оборудование. Аппаратура
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
spin-spin coupling constants, hybridization, bicyclopentane, bicyclohexane, self-consistent theory of finite perturbations
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