Modelling of the sodium complex of a calixarene tetraester in the 1,3-alternate conformation
Data(s) |
1998
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Resumo |
This paper describes the use of molecular mechanics to model the geometry of the sodium complex of a calix[4] arene tetraester, in the 1,3-alternate conformation 1. Partial charges were assigned to the calixarene on the basis of semi-empirical (AM1, PM3, MNDO, INDO, CNDO and ZINDO) calculations and the binding of the sodium ion to the calixarene was modelled using molecular mechanics. Agreement between the optimised and X-ray structures of the complex was very good. The effect of placing the cation in different starting positions on the energy-minimised geometry of the complex is described. |
Identificador | |
Idioma(s) |
eng |
Direitos |
info:eu-repo/semantics/restrictedAccess |
Fonte |
Kane , P , Fayne , D , Diamond , D , Bell , S & McKervey , M A 1998 , ' Modelling of the sodium complex of a calixarene tetraester in the 1,3-alternate conformation ' Journal of Molecular Modeling , vol 4 , no. 8 , pp. 259-267 . |
Palavras-Chave | #/dk/atira/pure/subjectarea/asjc/1300 #Biochemistry, Genetics and Molecular Biology(all) #/dk/atira/pure/subjectarea/asjc/1300/1303 #Biochemistry #/dk/atira/pure/subjectarea/asjc/1300/1304 #Biophysics #/dk/atira/pure/subjectarea/asjc/1600 #Chemistry(all) #/dk/atira/pure/subjectarea/asjc/1700/1703 #Computational Theory and Mathematics #/dk/atira/pure/subjectarea/asjc/1700/1706 #Computer Science Applications |
Tipo |
article |