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Volumn 7, Issue 6, 1986, Pages 718-730

A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl− exchange reaction and gas phase protonation of polyethers

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Indexed keywords


EID: 84988053595     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540070604     Document Type: Article
Times cited : (1087)

References (25)
  • 22
    • 84988072765 scopus 로고    scopus 로고
    • 2—O—CH— fragment of the crown ether were taken from, J. Comp. Chem. (in press) with qc = 0.025, qH = 0.074, qO = −0.346. The partial charges for the oxonium fragment —CH2— H +—CH2— were determined by the electrostatic potential fitting approach and were qC = 0.039, qH = 0.194, qO = −0.402, qHO = 0.549.
    • Weiner, S.J.1    Kollman, P.2    Nguyen, D.3    Case, D.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.