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Volumn 128, Issue 37, 2006, Pages 12169-12173

Circumambulatory rearrangement with characteristics of a 2:1 covalent molecular bevel gear

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; COMPUTER SIMULATION; MOLECULAR DYNAMICS; SUBSTITUTION REACTIONS; TUNGSTEN COMPOUNDS;

EID: 33748866496     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0627895     Document Type: Article
Times cited : (27)

References (41)
  • 7
    • 0004240038 scopus 로고    scopus 로고
    • Feringa, B. L., Ed.; Wiley: New York
    • (a) Molecular Switches; Feringa, B. L., Ed.; Wiley: New York, 2001.
    • (2001) Molecular Switches
  • 14
    • 0001388226 scopus 로고
    • Reviews on circumambulation: (a) Childs, R. F. Tetrahedron 1982, 38, 567-608.
    • (1982) Tetrahedron , vol.38 , pp. 567-608
    • Childs, R.F.1
  • 21
    • 3042670344 scopus 로고    scopus 로고
    • Angew. Chem. 2004, 116, 732-735.
    • (2004) Angew. Chem. , vol.116 , pp. 732-735
  • 22
    • 33748851181 scopus 로고    scopus 로고
    • note
    • We considered a phenyl group, but its correlated rotation is frustrated by an enthalpic preference for the same perpendicular orientation of the phenyl group in both the phosphirane and the transition state of respectively 0.3 and 2.5 kcal/mol at B3LYP/6-31G*.
  • 23
    • 33748868911 scopus 로고    scopus 로고
    • note
    • 5 orientation in the three-membered ring geometry, and 0.7 kcal/mol for the staggered orientation in the transition state.
  • 26
    • 33748879595 scopus 로고    scopus 로고
    • Further details about the crystal structure determinations can be found in the Supporting Information. The crystallographic data have also been deposited with The Cambridge Crystallographic Data Centre, reference codes CCDC 296483 (a-2) and 296482 (a-3). These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif.
  • 27
    • 33748852241 scopus 로고    scopus 로고
    • note
    • (a) The observed line-broadening for the cis-CO resonance could not be distinguished from the low-temperature solvent effect.
  • 36
    • 18444391334 scopus 로고    scopus 로고
    • SCM, Theoretical Chemistry: Vrije Universiteit, Amsterdam, The Netherlands
    • ADF2004.01; SCM, Theoretical Chemistry: Vrije Universiteit, Amsterdam, The Netherlands, 2004 (http://www.scm.com).
    • (2004) ADF2004.01
  • 38
    • 1542394280 scopus 로고    scopus 로고
    • IBM Corp.: 1990-2001; MPI für Festkörperforschung: Stuttgart
    • CPMD, V3.7; IBM Corp.: 1990-2001; MPI für Festkörperforschung: Stuttgart, 1997-2001.
    • (1997) CPMD, V3.7


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.