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Volumn 103, Issue 50, 1999, Pages 11200-11211

Diaminocarbenes; calculation of barriers to rotation about Ccarbene-N bonds, barriers to dimerization, proton affinities, and13C NMR shifts

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0348079661     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9934228     Document Type: Article
Times cited : (123)

References (65)
  • 37
    • 33645902669 scopus 로고    scopus 로고
    • note
    • The smaller split valence shell 3-21G basis set was used in the GIAO calculations to study the effect of basis set size and correlation energy (see Figure 9).
  • 38
    • 33645945423 scopus 로고    scopus 로고
    • note
    • B3LYP: Becke's three parameter hybrid functional with the LeeYang-Parr correlation functional. BPW91: Becke's exchange functional with Perdew and Wang's correlation functional. Both models include local and nonlocal terms in the functionals.
  • 40
    • 33645920821 scopus 로고    scopus 로고
    • We could not find any experimental data providing ideal C-N distances with respect to .T-overlap and hybridization.
    • We could not find any experimental data providing ideal C-N distances with respect to .T-overlap and hybridization.
  • 42
    • 85087228568 scopus 로고    scopus 로고
    • note
    • 2ν nonplanar structure does not correspond to a global minimum at the levels of theory used in this work.
  • 47
    • 85087228429 scopus 로고    scopus 로고
    • note
    • 2, there is always the possibility that the triplet dimerization curve crosses the singlet curve before the TS is reached.
  • 48
    • 85087228760 scopus 로고    scopus 로고
    • note
    • 2h, TS is a second-order saddle point (two imaginary frequencies in the Hessian matrix).
  • 50
    • 85087228259 scopus 로고    scopus 로고
    • note
    • 2 does not show the proper convergence using the current implementations of DFT.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.