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• W2078981912 endingPage "577" @default.
• W2078981912 startingPage "564" @default.
• W2078981912 abstract "The four isomers of Si6 H6, hexasilabenzene (1), hexasilaprismane (2), hexasila-Dewar benzene (3), and tris-(disilanediyl) (4), have been investigated, using highly correlated wavefunctions in conjunction with a local pseudopotential approach. At the Hartree-Fock level 1 (D6h), 2 (D3h), and 3 (C2v) are established as minima by means of the harmonic vibrational frequencies. Inclusion of the most important correlation corrections via CI however, provokes a significant puckering of 1 resulting in a D3d structure, 7.1 kJ/mol below the planar conformer. The detailed analysis shows unambiguously that the propensity to puckering is due solely to the correlation contributions from the σ framework while correlation of the π electrons is of little relevance. Isomer 2 turns out to be the most stable of the investigated isomers lying 41 kJ/mol below 1 (D3d). Isomers 3 and 4 are more than 100 kJ/mol higher in energy. The SiSi bond energies of 1 and 2 are determined as 251 and 176 kJ/mol, respectively." @default.
• W2078981912 created "2016-06-24" @default.
• W2078981912 creator A5007556540 @default.
• W2078981912 creator A5038401429 @default.
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• W2078981912 date "1988-07-01" @default.
• W2078981912 modified "2023-10-17" @default.
• W2078981912 title "MC-SCF and CI calculations on four isomers of Si6H6" @default.
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• W2078981912 doi "https://doi.org/10.1002/jcc.540090514" @default.
• W2078981912 hasPublicationYear "1988" @default.
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