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Volumn 105, Issue 26, 2001, Pages 6552-6566

Coming to grips with N-H⋯N bonds. 1. Distance relationships and electron density at the bond critical point

Author keywords

[No Author keywords available]

Indexed keywords

BOND CRITICAL POINT;

EID: 0035812127     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0106348     Document Type: Article
Times cited : (110)

References (68)
  • 10
    • 33751015479 scopus 로고    scopus 로고
    • Personal communication to O. K. (unpublished results, neutron diffraction at 20 K; quoted in ref 6)
    • Alder, R. W.; Koetzle, T. F.; Orpen, A. C.; White, J. M. Personal communication to O. K. (unpublished results, neutron diffraction at 20 K; quoted in ref 6).
    • Alder, R.W.1    Koetzle, T.F.2    Orpen, A.C.3    White, J.M.4
  • 11
    • 0011693644 scopus 로고    scopus 로고
    • note
    • sym = 1.278(3) Å, N⋯N= 2.556(4) Å, i e., a distance 0.030(5) Å longer than the corresponding N⋯N distance of 2.526(3) Å obtained by X-ray diffraction at room temperature. This expansion of the N⋯N distance on cooling, which is outside the 3σ error limits of the two N⋯N distances, appears to be real but external to the H-bond as such: it is more likely due to conformational changes with temperature in the compact ring system of the cation embedded in the crystal than to differences arising from the diffraction method, as it involves nitrogen atoms.
  • 16
    • 0011701795 scopus 로고    scopus 로고
    • Doctoral thesis, Dalhousie University
    • (a) Robertson, K. N. Doctoral thesis, Dalhousie University, 2001.
    • (2001)
    • Robertson, K.N.1
  • 23
    • 0347716983 scopus 로고
    • Department of Chemistry, McMaster University, Hamilton, ON
    • Bader, R. F. W. AIMPAC series of programs. Department of Chemistry, McMaster University, Hamilton, ON, 1983.
    • (1983) AIMPAC Series of Programs
    • Bader, R.F.W.1
  • 28
    • 0011577453 scopus 로고    scopus 로고
    • note
    • + cation and related homoconjugated species, see ref 20.
  • 46
    • 0011638366 scopus 로고    scopus 로고
    • Personal communication to O.K.
    • (d) Berthold, H. J. Personal communication to O.K.
    • Berthold, H.J.1
  • 47
    • 0011575245 scopus 로고    scopus 로고
    • note
    • 2h or when they did, the optimized configuration was not symmetric.
  • 54
    • 0011638562 scopus 로고    scopus 로고
    • note
    • 27
  • 57
    • 0011638563 scopus 로고    scopus 로고
    • Personal communication to R.J.B.
    • (b) Alkorta, I. Personal communication to R.J.B.
    • Alkorta, I.1
  • 68
    • 0000273571 scopus 로고    scopus 로고
    • c regressions for O-H⋯O bonds, both for ab initio and experimental data, have been reported by Alkorta, I.; Elguero, J. J. Phys. Chem. A. 1999, 103, 272. Alternative models do not appear to have been tested in their investigation.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 272
    • Alkorta, I.1    Elguero, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.