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- W2041981064 abstract "Ab initio quantum mechanical methods have been applied to the molecule formed via the intimate union of benzene and sulfur hexafluoride. The self-consistent-field (SCF) method has been used with a full double zeta (DZ) basis extended by a set of d functions on sulfur and also with the DZ basis extended by polarization functions on all atoms (DZ+P). The stationary point geometries of two structures, both of Cs symmetry, have been determined theoretically. In Structure Cs I the two C-S bonds are equivalent, and in Structure Cs, II the C5H5S skeleton is coplanar. At the DZ+d(S) SCF and DZ+P SCF levels of theory, Structure I is a transition state, lying 2.1 and 3.4 kcal mol−1, respectively, above Structure II which is a true minimum. Structure I is distinctly aromatic, Structure II has some aromatic characteristics, and it is argued that the effective structure of 1,1,1-trifluorothiabenzene is likely to be a superposition of Structures I and II. These results are easily explained with the concepts of directional repulsion effects of π bonds, apicophilicity of substituent groups in trigonal bipyramidal systems, and Bent's rule. Comparisons of the calculated structures are made with benzene, sulfur hexafluoride, CH2SF4, and CH3-SF5. The predicted vibrational frequencies and infrared intensities may be helpful in the eventual identification of 1,1,1-trifluorothiabenzene." @default.
- W2041981064 created "2016-06-24" @default.
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- W2041981064 date "1991-09-01" @default.
- W2041981064 modified "2023-09-30" @default.
- W2041981064 title "The conjunction of aromaticity and hypervalency: the C5H5SF3 molecule 1,1,1-trifluorothiabenzene" @default.
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- W2041981064 doi "https://doi.org/10.1016/0166-1280(91)89016-t" @default.
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