Modelling of the sodium complex of a calixarene tetraester in the 1,3-alternate conformation


Autoria(s): Kane, P.; Fayne, D.; Diamond, D.; Bell, Steven; McKervey, M.A.
Data(s)

1998

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

http://pure.qub.ac.uk/portal/en/publications/modelling-of-the-sodium-complex-of-a-calixarene-tetraester-in-the-13alternate-conformation(48f17439-a402-4290-901f-ec897fc7ba79).html

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