Conforma tional di stribution of ternary complex of Sm +۳ with ۵, ۷-dichloroquinoline-۸-ol and ۴ -vinyl pyr idine [S m (VP)۲ ( DCQ)۳]+۳: A computational stat istical m echanical approach

During the recent years, there are man y reports on the lanthanide ions imprinted polymer preparation [۱] that describe a preconcentrative separation of lanthanide cations by co-polymerizing [Ln (VP)۲ (DC Q)۳]+۳ ternary compl exes, styren e and a cross linker. In this computational stu dy, we confined our attention on the conform ational po pulation analysis of [Sm (VP)۲ (DCQ)۳ ]+۳ complex to investigate the effect of internal degrees of freedo m on the stabilit y of confor mers of this complex by density fu nctional theory calcul ations

کلیدواژه ها:

Conformational analysis ، Sparkle model ، Densit y functional theory ، Partition functio n ، Statistical mechanical approach