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Volumn 811, Issue 1-3, 2007, Pages 175-182

Theoretical study of the cyclization of carbonyl groups on unactivated alkynyl-quinolines in the gas phase and in methanol solution

Author keywords

Cyclization of alkynes; DFT; PM3; Reactivity; Solvent effect

Indexed keywords


EID: 34248333377     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.03.009     Document Type: Article
Times cited : (9)

References (34)
  • 19
    • 34248398640 scopus 로고    scopus 로고
    • T. Godet, P. Belmont, private communications.
  • 21
    • 34248348897 scopus 로고    scopus 로고
    • M.J. Frisch, et al., Gaussian 03, Revision B.04, ; Gaussian, Inc., Wallingford CT, 2004.
  • 22
    • 34248385022 scopus 로고    scopus 로고
    • Wavefunction Inc; Spartan.
  • 23
    • 34248335629 scopus 로고    scopus 로고
    • InsightII; Accelrys. San Diego.
  • 32
    • 34248376704 scopus 로고    scopus 로고
    • note
    • Chain with 4 molecules were not successfully characterized as transition states of the potential energy surface.
  • 33
    • 34248371382 scopus 로고    scopus 로고
    • note
    • -1.
  • 34
    • 34248377986 scopus 로고    scopus 로고
    • note
    • The use of different functionals, i.e. B3PW91, PBE and TPSS has been tried and the reactivity observed is exactly the same. Similarly, the use of the 6-311++G** basis set does not influence the conclusions.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.