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Volumn 24, Issue 23, 2005, Pages 5718-5723

Revisiting the methyl iodide oxidative addition to rhodium complexes: A DFT study of the activation parameters

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYLATION; COMPLEXATION; DATA ACQUISITION; METHANOL; PROBABILITY DENSITY FUNCTION; RHODIUM; THERMAL EFFECTS;

EID: 33645816532     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om050554g     Document Type: Article
Times cited : (52)

References (56)
  • 32
    • 33645812672 scopus 로고    scopus 로고
    • Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Deckker, T. J., van de Vorst, H. A., Eds.; Elsevier: Amsterdam, The Netherlands, 1987
    • Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Deckker, T. J., van de Vorst, H. A., Eds.; Elsevier: Amsterdam, The Netherlands, 1987.
  • 41
    • 0345491105 scopus 로고
    • B3LYP optimizations have not been carried out because this option is not implemented yet in the ADF2004 program
    • Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. B3LYP optimizations have not been carried out because this option is not implemented yet in the ADF2004 program.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 49
    • 1842604592 scopus 로고    scopus 로고
    • Universitat Rovira I Virgili: Tarragona, Spain
    • Ortiz Alba, J. C.; Bo, C. Xaim-1.0; Universitat Rovira I Virgili: Tarragona, Spain. http://www.quimica.urv.es/XAIM.
    • Xaim-1.0
    • Ortiz Alba, J.C.1    Bo, C.2
  • 51
    • 0004157499 scopus 로고
    • Oxford University Press: Oxford, UK
    • According to the theory of atoms in molecules (AIM), the existence of a bond critical point (bcp) in the electron density distribution (in a fully optimized structure) is a necessary and sufficient condition for characterizing a chemical bond between two atoms. (a) Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, UK, 1990.
    • (1990) Atoms in Molecules: A Quantum Theory
    • Bader, R.F.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.