Stable conformations of 12-crown-O3N and its Li+ complex in aqueous solution

Journal of Computational Chemistry

Volumn 23, Issue 13, 2002, Pages 1226-1235

  Hori, Kenzi ^a   Dou, Nobumitsu ^a   Okano, Katsuhiko ^b   Ohgami, Ai ^a   Tsukube, Hiroshi ^c  

^a YAMAGUCHI UNIVERSITY   (Japan)

^b DAIICHI SANKYO CO   (Japan)

^c Osaka Prefecture University   (Japan)

Author keywords

12 crown O3N; Ab initio molecular orbital calculations; Aqueous solution; Monte Carlo simulations; Stable conformations

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; CONFORMATIONS; DERIVATIVES; FREE ENERGY; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; SOLUTIONS;

CONFORMERS; COORDINATION GEOMETRY; FREE ENERGY PERTURBATION; MOLECULAR MECHANICS; MOLECULAR ORBITAL; SOLVATION;

CROWN ETHERS;

EID: 0036776570     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10110     Document Type: Article

References (18)