Investigation of structural and conformational equilibrium of Oxacalix[4]arene: A density functional theory approach

Athar M.

Primo

Conceptualization

;Lone M. Y.;Jha P. C.

2017-01-01

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Abstract

High level theoretical calculations were employed to study the structural and conformational equilibrium of the Oxacalix[4]arenes. We have proposed that the replacement of methylene bridges with the oxygen atoms stabilizes 1,3-Alternate conformer predominantly. Furthermore, assessment of conformational equilibrium was explored in gaseous as well as solvation phases. The role of dispersion forces, possibility of complexation, distribution of electrostatic-potential, population analysis, substitution effects that are crucial for the analyte recognition were also discussed.