메뉴 건너뛰기




Volumn 42, Issue 36, 2003, Pages 4335-4338

Visualization of nuclear spin-spin coupling pathways by real-space functions

Author keywords

Ab initio calculations; Density functional calculations; NMR spectroscopy; Spin spin coupling

Indexed keywords

COUPLINGS; HYDROGEN BONDS; YARN;

EID: 0141869038     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200351713     Document Type: Article
Times cited : (66)

References (35)
  • 2
    • 0142110846 scopus 로고
    • D. R. Davis, R. P. Lutz, J. D. Roberts, J. Am. Chem. Soc. 1961, 83, 246; M. Barfield, M. Karplus, J. Am. Chem. Soc. 1969, 91, 1.
    • (1969) J. Am. Chem. Soc. , vol.91 , pp. 1
    • Barfield, M.1    Karplus, M.2
  • 5
    • 0000894446 scopus 로고    scopus 로고
    • b) G. Gemmecker, Angew. Chem. 2000, 112, 1276; Angew. Chem. Int. Ed. 2000, 39, 1224, and references therein;
    • (2000) Angew. Chem. , vol.112 , pp. 1276
    • Gemmecker, G.1
  • 6
    • 0034599393 scopus 로고    scopus 로고
    • and references therein
    • b) G. Gemmecker, Angew. Chem. 2000, 112, 1276; Angew. Chem. Int. Ed. 2000, 39, 1224, and references therein;
    • (2000) Angew. Chem. Int. Ed. , vol.39 , pp. 1224
  • 8
    • 0035796870 scopus 로고    scopus 로고
    • c) A. Bagno, G. Saielli, G. Scorrano, Angew. Chem. 2001, 113, 2600; Angew. Chem. Int. Ed. 2001, 40, 2532.
    • (2001) Angew. Chem. Int. Ed. , vol.40 , pp. 2532
  • 16
    • 0141492819 scopus 로고    scopus 로고
    • note
    • Usually only the dominant Fermi-contact term is analyzed. We will follow this line throughout the paper, though all other important terms can be visualized along the same lines.
  • 17
    • 0001749336 scopus 로고
    • Probably the first attempt to visualize chemical-shift density (as an example of a property density) was made by C. J. Jameson, A. D. Buckingham, J. Chem. Phys. 1980, 73, 5684.
    • (1980) J. Chem. Phys. , vol.73 , pp. 5684
    • Jameson, C.J.1    Buckingham, A.D.2
  • 18
    • 0141604443 scopus 로고    scopus 로고
    • note
    • 11 are unperturbed, single-perturbed (by the first and second perturbations), and bilinear-perturbed wavefunctions, respectively. The corresponding double-perturbed density matrix is easily available in DFPT.
  • 21
    • 0141827483 scopus 로고    scopus 로고
    • note
    • -2 au to avoid numerical noise in the calculations.
  • 22
    • 0141492818 scopus 로고    scopus 로고
    • note
    • CED might also be implemented in a coupled perturbed scheme or via response theory. We decided to use a DFPT approach for ease of implementation, and to simultaneously obtain the double-perturbed density.
  • 27
    • 5944261746 scopus 로고
    • b) J. P. Perdew, Phys. Rev. B 1986, 33, 8822; J. P. Perdew, Phys. Rev. B 1986, 34, 7406
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 28
    • 4043083704 scopus 로고
    • b) J. P. Perdew, Phys. Rev. B 1986, 33, 8822; J. P. Perdew, Phys. Rev. B 1986, 34, 7406
    • (1986) Phys. Rev. B , vol.34 , pp. 7406
    • Perdew, J.P.1
  • 29
    • 0000572756 scopus 로고
    • (Eds.: P. Diehl, E. Fluck, H. Günther, R. Kosfeld, J. Seelig), Springer, Heidelberg
    • ; c) W. Kutzelnigg, U. Fleischer, M. Schindler in NMR-Basic Principles and Progress, Vol. 23 (Eds.: P. Diehl, E. Fluck, H. Günther, R. Kosfeld, J. Seelig), Springer, Heidelberg, 1990, p. 165
    • (1990) NMR-Basic Principles and Progress , vol.23 , pp. 165
    • Kutzelnigg, W.1    Fleischer, U.2    Schindler, M.3
  • 30
    • 0003594187 scopus 로고    scopus 로고
    • P. Flükiger, H. P. Lüthi, S. Portmann, J. Weber, Swiss Center for Scientific Computing, Manno, Switzerland
    • d) MOLEKEL 4.0, P. Flükiger, H. P. Lüthi, S. Portmann, J. Weber, Swiss Center for Scientific Computing, Manno, Switzerland, 2000.
    • (2000) MOLEKEL 4.0
  • 33
    • 0003568280 scopus 로고
    • (Ed.: G. A. Segal), Plenum, New York
    • The CED coupling (calculated by integration) is equal to 7.4 Hz, which is in good agreement with the experimental value of 7.5 Hz (see D. L. Beveridge in Semiempirical Methods of Electronic Structure Calculations (Ed.: G. A. Segal), Plenum, New York, 1977, p. 163).
    • (1977) Semiempirical Methods of Electronic Structure Calculations , pp. 163
    • Beveridge, D.L.1
  • 35
    • 0141827482 scopus 로고    scopus 로고
    • See footnote [**]
    • See footnote [**].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.