메뉴 건너뛰기




Volumn 106, Issue 3, 2002, Pages 533-543

Through-space charge and dipolar effects in substituted ethanes and 1,1,1-trifluoroethanes

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES (AIM);

EID: 0037165478     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012969v     Document Type: Article
Times cited : (4)

References (68)
  • 28
    • 0000097150 scopus 로고    scopus 로고
    • Schleyer, P.V.R., Ed.; John Wiley & Sons: New York
    • Weinhold, F. Natural Bond Orbitals; Schleyer, P.V.R., Ed.; John Wiley & Sons: New York, 1998; Vol. 3, pp 1792-1811.
    • (1998) Natural Bond Orbitals , vol.3 , pp. 1792-1811
    • Weinhold, F.1
  • 35
    • 0011152474 scopus 로고    scopus 로고
    • November
    • Downloaded from http://www.chemistry.mcmaster.ca/aimpac, November, 1997.
    • (1997)
  • 36
    • 0011139172 scopus 로고    scopus 로고
    • note
    • n with E a second-row element; Q, a charged X group. Others are ap, antiperiplanar; g, gauche; syn, synperiplanar; xp, either antiperiplanar or synperiplanar; Me, methyl hydrogen; my, methylene. The symbol r is the correlation coefficient.
  • 39
    • 0011124899 scopus 로고    scopus 로고
    • note
    • 1. In cases where the X group contains a carbon atom attached to the methylene group, this is inconsistent with standard nomenclature but leads to an internal consistency within our analysis.
  • 49
    • 0011111170 scopus 로고    scopus 로고
    • note
    • This approximation is surely wrong in detail. Building up charge on one atom in the molecule comes at the expense of another, so the charge we should use to determine whether electron density will move to or from Z is the charge on the atoms A before the electron density moves. We believe this situation is pertinent in our interpretation of our results. See Section 6.
  • 50
    • 0011146586 scopus 로고    scopus 로고
    • note
    • That the AIM and the NPA method agree in this analysis seems strange, given the lack of correlation between the charges on the methylene hydrogen atoms in the two methods. The source of the agreement is a correlation between the charges over the set of X groups chosen for this comparison.
  • 68
    • 0003955395 scopus 로고
    • Oxford University Press: New York and London
    • Coulson, C.A. Valence; Oxford University Press: New York and London, 1961.
    • (1961) Valence
    • Coulson, C.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.