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Volumn 22, Issue 8, 2003, Pages 1599-1602

Electron distribution, bonding, and J(Si-H) NMR coupling constant in (η5-C5H5)(CO)2 MnHSiCl3: The molecular orbital view

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MANGANESE; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHOTOELECTRON SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

EID: 0038682040     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om030121i     Document Type: Letter
Times cited : (40)

References (36)
  • 3
    • 0038524376 scopus 로고    scopus 로고
    • note
    • All valence bond representations are with the Mn, Si, and H atoms at the correct relative positions as given in Table 1.
  • 12
    • 0004066445 scopus 로고    scopus 로고
    • Theoretical chemistry
    • ADF2002.02, SCM; Vrije Universiteit, Amsterdam, The Netherlands
    • (b) ADF2002.02, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com.
  • 13
    • 0000216001 scopus 로고
    • (c) Calculations employ the localized density approximation formula V of: Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
    • (1980) Can. J. Phys. , vol.58 , pp. 1200
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 14
    • 23244460838 scopus 로고
    • The calculations also use the generalized gradient approximation of: Perdew, J. P., et al. Phys. Rev. B 1992, 46, 6671.
    • (1992) Phys. Rev. B , vol.46 , pp. 6671
    • Perdew, J.P.1
  • 15
    • 0038185776 scopus 로고    scopus 로고
    • note
    • (d) The Slater basis sets for geometry optimizations and orbital energies and distributions are core double-ζ, valence triple-ζ with double polarization, denoted TZ2P. This basis includes p and d functions on H, d and f functions on Si, and f functions on Mn.
  • 18
    • 0034355284 scopus 로고    scopus 로고
    • note
    • Orbital displays created by the program Molekel: Portmann, S.; Lüthi, H. P. Chimia 2000, 54, 766. Orbitals are shown with surface values of ±0.07, the density 12 is shown with a surface value of 0.08, and the density difference 13 is shown with surface values of ±0.005. In the pictures, the carbonyls are projecting toward the viewer, and the cyclopentadienyl ring is behind and below the metal atom. The coordinate system is defined with x axis bisecting the carbonyls, the y axis in the plane of the carbonyls, and the axis pointing toward the vacant coordinate site.
    • (2000) Chimia , vol.54 , pp. 766
    • Portmann, S.1    Lüthi, H.P.2
  • 21
    • 0038524375 scopus 로고    scopus 로고
    • note
    • Bond distances involving hydrogen are systematically underestimated by X-ray diffraction. Koetzle, T. F. Trans. Am. Crystallogr. Assoc. 1997, 31, 57.
    • (1997) Trans. Am. Crystallogr. Assoc. , vol.31 , pp. 57
    • Koetzle, T.F.1
  • 22
    • 0038185777 scopus 로고    scopus 로고
    • note
    • ConQuest searh for all Mn-Si bonds, Cambridge Structure Database, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, U.K.
  • 24
    • 0037880444 scopus 로고
    • note
    • For calculation of the J(Si-H) coupling constants at the optimized geometries, all-electron relativistic calculations were carried out with core precision set to 6 and the ZORA relativistic model: (a) van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
    • (1993) J. Chem. Phys. , vol.99 , pp. 4597
    • Van Lenthe, E.1    Baerends, E.J.2    Snijders, J.G.3
  • 26
    • 0000458921 scopus 로고    scopus 로고
    • note
    • (c) van Lenthe, E.; Ehlers, A. E.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943. Only the Fermi contact contributions are reported. Trial calculations showed that inclusion of the spindipolar and diamagnetic and paramagnetic orbital contributions only changed the couplings by about 1 Hz.
    • (1999) J. Chem. Phys. , vol.110 , pp. 8943
    • Van Lenthe, E.1    Ehlers, A.E.2    Baerends, E.J.3
  • 33
    • 0037848000 scopus 로고    scopus 로고
    • note
    • 3 the J(Si-H) coupling constant varies from 367 Hz at 22 °C to 369 Hz at -50 °C on a Varian Unity 300 spectrometer.
  • 36


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.