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Volumn 105, Issue 13, 2001, Pages 3407-3416

Theoretical bond energies: A critical evaluation

Author keywords

[No Author keywords available]

Indexed keywords

BOND ENERGIES;

EID: 0035810505     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp004193o     Document Type: Article
Times cited : (119)

References (81)
  • 14
    • 85037325846 scopus 로고    scopus 로고
    • Values of AR are obtained from an AIM analysis using the EXTREME program from Bader's AIMPAC package; cf. ref 15
    • Values of AR are obtained from an AIM analysis using the EXTREME program from Bader's AIMPAC package; cf. ref 15.
  • 16
    • 85037322420 scopus 로고    scopus 로고
    • http://www.chemistry.mcmaster.ca/aimpac/.
  • 27
    • 85037323009 scopus 로고    scopus 로고
    • Note that this error margin is equal to the one estimated for Bader's integration method; cf. ref 9
    • Note that this error margin is equal to the one estimated for Bader's integration method; cf. ref 9.
  • 31
    • 0033543206 scopus 로고    scopus 로고
    • A compilation of reorganization energies has recently been given by: Larsson, J. A.; Kremer, D. J. Mol. Struct. 1999, 385-407. It should be noted, however, that their data were derived under the assumption that R = 0 for ethene, benzene, and ethyne which is in contradiction with our findings.
    • (1999) J. Mol. Struct. , pp. 385-407
    • Larsson, J.A.1    Kremer, D.2
  • 33
    • 85037292544 scopus 로고    scopus 로고
    • note
    • -1 (ethyne).
  • 45
    • 85037306542 scopus 로고    scopus 로고
    • Cf. ref 11, Chapter 3.2.4
    • Cf. ref 11, Chapter 3.2.4.
  • 46
    • 85037307951 scopus 로고    scopus 로고
    • note
    • -1, respectively.
  • 51
    • 0001763283 scopus 로고
    • (a) Dewar, M. J. S.; McKee, M. L. Pure Appl. Chem. 1980, 52, 1431. For a more detailed discussion of σ-conjugation and the σ-aromaticity of cyclopropane(s):
    • (1980) Pure Appl. Chem. , vol.52 , pp. 1431
    • Dewar, M.J.S.1    McKee, M.L.2
  • 52
    • 0011574980 scopus 로고
    • (b) Dewar, M. J. S. J. Am. Chem. Soc. 1984, 106, 699. A discussion of the topology of the cyclopropane electron density with respect to the effect of planar delocalization is given in:
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 699
    • Dewar, M.J.S.1
  • 58
    • 85037301184 scopus 로고    scopus 로고
    • note
    • -1 (hexasilacyclohexane).
  • 59
    • 0034677575 scopus 로고    scopus 로고
    • The contribution of the CH bonds to the stabilization of cyclopropane is also obvious from the shortening of the CH bond length in cyclopropane compared to ethane, cf.: Gauss, J.; Cremer, D.; Stanton, J. F. J. Phys. Chem. A 2000, 104, 1319.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 1319
    • Gauss, J.1    Cremer, D.2    Stanton, J.F.3
  • 81


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.