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 17 bicyclo derivatives is carried out[1.1.0.] of Bhutan. There is a good correspondence of the calculated constants with the experimental values known in the literature and measured in this work. Based on the results of the calculations performed, the study of hybridization effects in the considered series of compounds was carried out. All bicyclobutane derivatives are characterized by an abnormally low s-character of endocyclic hybrid orbitals forming a bond between bridging carbon atoms. Substitution effects have a weak effect on the s-order of the bridge connection. The presence of an unsaturated alcohol structure in the 2-position of the bicyclo-butane fragment leads to a sharp decrease in the s-character of the endocyclic hybrid orbitals of the bridged carbon atoms.
constants of spin-spin interaction, hybridization, bicyclobutane, self-consistent theory of finite pertur-bations.
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