메뉴 건너뛰기




Volumn 19, Issue 2, 1998, Pages 113-122

Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds

Author keywords

51V; Barriers for ethylene insertion; Chemical shift calculations; Density functional theory; Mechanism of ethylene polymerization

Indexed keywords


EID: 0000033317     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19980130)19:2<113::AID-JCC3>3.0.CO;2-X     Document Type: Article
Times cited : (56)

References (58)
  • 3
    • 85034277942 scopus 로고
    • Ph.D. Thesis, University of Zurich, Zurich, Switzerland
    • M. Koller, Ph.D. Thesis, University of Zurich, Zurich, Switzerland, 1993.
    • (1993)
    • Koller, M.1
  • 26
    • 5944261746 scopus 로고
    • J. P. Perdew, Phys. Rev. B, 33, 8822 (1986); Phys. Rev. B, 34, 7046 (1986).
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 27
    • 5944261746 scopus 로고
    • J. P. Perdew, Phys. Rev. B, 33, 8822 (1986); Phys. Rev. B, 34, 7046 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 7046
  • 31
    • 33750614386 scopus 로고
    • C. Gonzales and H. B. Schlegel, J. Chem. Phys., 90, 2154 (1989); J. Phys. Chem., 94, 5523 (1990).
    • (1990) J. Phys. Chem. , vol.94 , pp. 5523
  • 41
    • 0003754095 scopus 로고
    • P. Ziesche and H. Eischrig, Eds., Akademie, Berlin
    • J. J. Perdew, In Electronic Structure of Solids, P. Ziesche and H. Eischrig, Eds., Akademie, Berlin, 1991.
    • (1991) Electronic Structure of Solids
    • Perdew, J.J.1
  • 52
    • 85034294516 scopus 로고    scopus 로고
    • note
    • A very small net deshielding is computed at pure DFT levels in going from 16 to 20 (Table II).
  • 53
    • 53349146630 scopus 로고
    • See, for example, the X-ray structure with an additional water molecule loosely attached to the vanadium atom: H. Rieskamp and R. Mattes, Z. Naturforsch., 31b, 541 (1476).
    • (1476) Z. Naturforsch. , vol.31 B , pp. 541
    • Rieskamp, H.1    Mattes, R.2
  • 58
    • 0003965863 scopus 로고
    • CRC Press, Boca Raton, FL
    • At the unrestricted BP86/I level, the V - O bond dissociation energy in 14 is ca. 106 kcal/mol, whereas that of the V - C bond in 13 is ca. 65 kcal/mol. See also the bond strengths in diatomic VO and VC, 149 and 112 kcal/mol, respectively: R. C. Weast, Ed., CRC Handbook of Chemistry and Physics, 67th Edition, CRC Press, Boca Raton, FL, 1986.
    • (1986) CRC Handbook of Chemistry and Physics, 67th Edition
    • Weast, R.C.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.