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Volumn 109, Issue 48, 2005, Pages 11073-11079

Intrinsic conformational preferences of substituted cyclohexanes and tetrahydropyrans evaluated at the CCSD(T) complete basis set limit: Implications for the anomeric effect

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMERS; CYCLIC PROTOTYPES; TETRAHYDROPYRAN;

EID: 29444436339     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0550311     Document Type: Article
Times cited : (56)

References (93)
  • 11
    • 29444432778 scopus 로고    scopus 로고
    • note
    • The electronic and steric contributions to Stereoelectronic effects are frequently discussed. However, the distiction can become somewhat clouded in the context of electronic structure theory without some sort of ad hoc decomposition scheme (e.g., natural bond order (NBO) analyses).
  • 12
    • 29444454311 scopus 로고    scopus 로고
    • note
    • Although the anomeric affect has been generalized to noncyclic systems, this work focuses on the cyclic prototypes introduced in Figure 1.
  • 60
    • 0007136498 scopus 로고    scopus 로고
    • http://www.emsl.pnl.gov/forms/basisform.html, Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
    • Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04
  • 65
    • 0002957072 scopus 로고
    • Object-oriented implementation of parallel ab initio programs
    • Mattson, T. G., Ed.; ACS Symposium Series 592; American Chemical Society: Washington, DC
    • Janssen, C. L.; Seidl, E. T.; Colvin, M. E. Object-Oriented Implementation of Parallel Ab Initio Programs. In Parallel Computing in Computational Chemistry; Mattson, T. G., Ed.; ACS Symposium Series 592; American Chemical Society: Washington, DC, 1995.
    • (1995) Parallel Computing in Computational Chemistry
    • Janssen, C.L.1    Seidl, E.T.2    Colvin, M.E.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.