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Volumn 108, Issue 12, 2004, Pages 2324-2331

Charge Separation and Charge Distribution in Rearrangement Reactions of β-(Phosphatoxy)alkyl Radicals

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CHEMICAL BONDS; ELECTRIC CHARGE; FREE ENERGY; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SOLVENTS; ULTRAVIOLET SPECTROSCOPY;

EID: 1842737688     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037984+     Document Type: Article
Times cited : (9)

References (64)
  • 31
    • 0034741530 scopus 로고    scopus 로고
    • A comparison of population analysis schemes for DFT calculations on open shell systems has been performed in: Zipse, H.; Bootz, M. J. Chem. Soc., Perkin Trans. 2, 2001, 1566.
    • (2001) J. Chem. Soc., Perkin Trans. , vol.2 , pp. 1566
    • Zipse, H.1    Bootz, M.2
  • 49
    • 1842697835 scopus 로고    scopus 로고
    • note
    • Because of problems with the NPA scheme, this point has only been explored with the Mulliken population analysis. The following phosphate group charges have been calculated using the B3LYP functional in combination with a selection of basis sets for intermediate 7: -0.587 [6-31G(d)]; -0.581 [6-31+G(d)]; -0.610 [6-31+G(d, p)]; -0.630 [6-31++G(d, p)]; -0.538 [6-311+G(d, p)]; -0.509 [6-311+G(2d, p)]; -0.504 [cc-pVDZ]; -0.592 [cc-pVTZ].
  • 61
    • 1842697831 scopus 로고    scopus 로고
    • note
    • Geometry optimizations at the B3LYP/6-31G(d) level using the PCM continuum solvation model and THF as a solvent have been attempted but met with severe convergence problems.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.