메뉴 건너뛰기




Volumn 639, Issue 11, 2013, Pages 1996-2004

Remanent Si-H interactions in late transition metal silane complexes

Author keywords

Silane complexes; Si H bond activation; Topology of the charge density; Transition metal compounds

Indexed keywords


EID: 84883792978     PISSN: 00442313     EISSN: 15213749     Source Type: Journal    
DOI: 10.1002/zaac.201200525     Document Type: Article
Times cited : (25)

References (60)
  • 1
    • 79951590834 scopus 로고    scopus 로고
    • J. Y. Corey, Chem. Rev. 2011, 111, 863-1071.
    • (2011) Chem. Rev. , vol.111 , pp. 863-1071
    • Corey, J.Y.1
  • 17
    • 7944235964 scopus 로고    scopus 로고
    • Vrije Universiteit, Amsterdam, The Netherlands
    • ADF2010.02, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com
    • ADF2010.02, SCM, Theoretical Chemistry
  • 28
    • 0038682040 scopus 로고    scopus 로고
    • for alternative choices of local coordinates (e. g. in case of 1a) see Ref. [8]
    • D. L. Lichtenberger, Organometallics 2003, 22, 1599-1602; for alternative choices of local coordinates (e. g. in case of 1a) see Ref. [8].
    • (2003) Organometallics , vol.22 , pp. 1599-1602
    • Lichtenberger, D.L.1
  • 33
    • 84875414886 scopus 로고    scopus 로고
    • (aim.tkgristmill.com), Gristmill Software Overland Park KS, USA
    • A. Todd, T. Keith, AIMALL (Version 12.11.09), (aim.tkgristmill.com), Gristmill Software Overland Park KS, USA, 2012.
    • (2012) AIMALL (Version 12.11.09)
    • Todd, A.1    Keith, T.2
  • 35
    • 78149462985 scopus 로고    scopus 로고
    • R. C. de Berrêdo, F. E. Jorge, THEOCHEM 2010, 961, 107-112) For the integration of the overlap matrices the AIMALL (Ref. [30]) software was used. According to Poater et al. (J. Poater, M. Solà, M. Duran, X. Fradera, Theor. Chem. Acc. 2002, 107, 362-371), the delocalization indices δ(Ω, Ω') of DFT wavefunctions can be calculated using an approximate formula that makes use of an HF-like second order exchange density matrix. According to a recent study by Gatti et al. (C. Gatti, D. Lasi, Faraday Discuss. 2007, 135, 55-78) this approximation affords δ(Ω, Ω') values which are very close to the HF ones if the HF and DFT optimized geometries are similar, although it erroneously implies that the electron-pair density matrix can be constructed, within DFT, using the same simple formalism valid for the HF method.
    • (2010) THEOCHEM , vol.961 , pp. 107-112
    • De Berrêdo, R.C.1    Jorge, F.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.