Computational study of sulfoxides of thiacyclohexane, 4-silathiacyclohexane, 4-fluoro-4-silathiacyclohexane, and 4,4-difluoro-4-silathiacyclohexane: Relative energies of conformations and sulfinyl oxygen stabilized pentacoordinate silicon in boat and twist structures

International Journal of Quantum Chemistry

Volumn 101, Issue 1, 2005, Pages 40-54

  Freeman, Fillmore ^a   Asgari, Nina ^a   Entezam, Behrooz ^a   Gomarooni, Faranak ^a   Mac, Jolene ^a   Nguyen, Monet H ^a   Nguyen, Nhu N T ^a   Nguyen, Thao P ^a   Pham, Ngoc B ^a   Sultana, Perveen ^a   Welch, Timothy S ^a   Shainyan, Bagrat A ^b  

^a A E FAVORSKY IRKUTSK INSTITUTE OF CHEMISTRY   (Russian Federation)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Atomic charge; Conformational free energy; intramolecular sulfinyl oxygen silicon coordination; Pentacoordinated (trigonal bipyramidal) silicon; Transition state

Indexed keywords

ATOMIC CHARGE; CONFORMATIONAL FREE ENERGY; INTRAMOLECULAR SULFINYL OXYGEN-SILICON COORDINATION; PENTACOORDINATED (TRIAGONAL BIPYRAMIDAL) SILICON; TRANSITION STATE;

CHEMICAL BONDS; FREE ENERGY; MOLECULAR STRUCTURE; POLARIZATION; QUANTUM THEORY; SILICON COMPOUNDS; TRANSITION METALS;

CONFORMATIONS;

EID: 10044220618     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20176     Document Type: Article

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