MO-SCF-LCAO studies of sulphur compounds
Tóm tắt
Results from anab initio MO-SCF-LCAO study of the thiophene molecule, using an extended set of contracted Gaussian basis functions, are presented. The ordering of the molecular orbitals and the ionization energies are discussed in relation to experimental data from electron spectroscopy. A number of molecular properties have been computed in good agreement with available experimental information. The effect of 3d functions on sulphur for the description of the chemical bond and for the physical and chemical properties of thiophene is elucidated. Molecular potential energy maps are used in a discussion of the mechanism for electrophilic substitution reactions.
Tài liệu tham khảo
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