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Volumn 126, Issue 27, 2004, Pages 8466-8476

Rearrangements concerted with fragmentation of cyclopropylmethoxychlorocarbene and cyclobutoxychlorocarbene in hydrocarbon solvents and Ar matrices

Author keywords

[No Author keywords available]

Indexed keywords

ARGON; INFRARED SPECTROSCOPY; IONS; ISOTOPES; MATRIX ALGEBRA; QUANTUM THEORY;

EID: 3142726433     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja049421x     Document Type: Article
Times cited : (13)

References (51)
  • 37
    • 3142704891 scopus 로고    scopus 로고
    • note
    • + cations and the transition state for their interconversion to optimization and frequency calculations at the QCSID/6-31G* level followed by single-point calculations at the CCSD(T)/cc-pVTZ level. On inclusion of ZPE differences, the cyclobutonium cation is less stable than the cyclopropylcarbinyl cation by 0.1 kcal/mol, while the activation enthalpy (starting from the latter cation) is 0.62 kcal/mol. (On a 298 K enthalpy scale, the transition state falls 0.22 kcal/mol below the cyclopropylcarbinyl cation!) Thus, at this level of theory, the system must be regarded as extremely fluxional, perhaps nonclassical, in the gas phase.
  • 41
    • 3142706346 scopus 로고    scopus 로고
    • note
    • These values are not unreasonable: they correspond to the electrostatic attraction between two point charges of 0.7 at a distance of ca. 4.3 Å which is not far from the distance of the Cl atom from the center of charge of the cationic hydrocarbon moieties in the two ion pair complexes.
  • 43
    • 3142675511 scopus 로고
    • PhD Dissertation, Rutgers University
    • Ho, G.-J. PhD Dissertation, Rutgers University, 1992.
    • (1992)
    • Ho, G.-J.1
  • 45
    • 3142763621 scopus 로고    scopus 로고
    • Moss, R. A., Platz, M. S., Jones, M., Jr., Eds.; Wiley: New York
    • Bally, T. In Reactive Intemediate Chemistry; Moss, R. A., Platz, M. S., Jones, M., Jr., Eds.; Wiley: New York, 2003.
    • (2003) Reactive Intemediate Chemistry
    • Bally, T.1
  • 50
    • 0033449808 scopus 로고    scopus 로고
    • Lipkowitz, K. B., Boyd, D. T., Eds.; Wiley-VCH: New York
    • Bally, T.; Borden, W. T. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. T., Eds.; Wiley-VCH: New York, 1999; Vol. 13, p 1.
    • (1999) Reviews in Computational Chemistry , vol.13 , pp. 1
    • Bally, T.1    Borden, W.T.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.