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Volumn 110, Issue 5, 2006, Pages 2045-2052

Molecular structure and benzene ring deformation of three ethynylbenzenes from gas-phase electron diffraction and quantum chemical calculations

Author keywords

[No Author keywords available]

Indexed keywords

DEFORMATION; ELECTRON DIFFRACTION; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 33644772776     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058174w     Document Type: Article
Times cited : (11)

References (57)
  • 24
    • 0001854116 scopus 로고
    • Stang, P. J., Diederich, F., Eds.; VCH: Weinheim
    • Young, J. K.; Moore, J. S. In Modern Acetylene Chemistry; Stang, P. J., Diederich, F., Eds.; VCH: Weinheim, 1995; pp 415-442.
    • (1995) Modern Acetylene Chemistry , pp. 415-442
    • Young, J.K.1    Moore, J.S.2
  • 32
    • 0000834002 scopus 로고
    • and references therein. We used the 1992 version of the program
    • Tai, J. C.; Yang, L.; Allinger, N. L. J. Am. Chem. Soc. 1993, 115, 11906 and references therein. We used the 1992 version of the program.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 11906
    • Tai, J.C.1    Yang, L.2    Allinger, N.L.3
  • 44
    • 33644784386 scopus 로고    scopus 로고
    • note
    • Using bond-distance (and bond-angle) differences as independent parameters is customary in gas-phase electron diffraction work, as it facilitates the introduction of geometrical constraints in the least-squares refinement.
  • 45
    • 33644776313 scopus 로고    scopus 로고
    • Schultz, G.; Kolonits, M.; Domenicano, A.; Hargittai, I. Unpublished results
    • Schultz, G.; Kolonits, M.; Domenicano, A.; Hargittai, I. Unpublished results.
  • 46
    • 36849113843 scopus 로고
    • Here and throughout this paper total errors are given as error limits; they have been calculated according to Hargittai, M.; Hargittai, I. J. Chem. Phys. 1973, 59, 2513. Least-squares standard deviations are in parentheses in units of the last digit.
    • (1973) J. Chem. Phys. , vol.59 , pp. 2513
    • Hargittai, M.1    Hargittai, I.2
  • 50
    • 33644748842 scopus 로고    scopus 로고
    • note
    • One of the Reviewers suggested to compare our average structures from gas-phase electron diffraction with those from ab initio molecular dynamics calculations. We plan to carry out such calculations soon.
  • 52
    • 33644771804 scopus 로고    scopus 로고
    • note
    • Calculated from the atomic coordinates and unit-cell parameters in the Cambridge Structural Database. We have estimated the least-squares standard deviations from the R factor and the number of observations per refined parameter.
  • 55
    • 33644761500 scopus 로고    scopus 로고
    • note
    • Calculated from the atomic coordinates and unit-cell parameters given in the original paper.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.