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

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. [ABSTRACT FROM AUTHOR]