Dissociation dynamics of host-guest interaction between substituted calix[4]- arene and 4-chloronitrobenzene

Abstract

<span style="font-size:9.0pt; mso-bidi-font-family:" times="" new="" roman""="" lang="EN-GB">The inclusion complexation of upper rim substituted calix[4]arene with neutral 4-chloronitrobenzene has been studied by quantum-chemical and spectrophotometric measurements. The effect of varying temperature on the formation versus dissociation of the host-guest complex has been investigated. The formation of stable host-guest complexes is determined using DFT/B3LYP/ 6-311G(d) level of theory. The π-π interaction based dissociation dynamics of the host-guest complex has been studied. In the host-guest interaction, a 1:1 complex stoichiometry is observed. The low activation energy of dissociation, obtained from the MD simulations, indicates that the complex formation equilibrium is thermodynamically controlled.

</span></span></span></span></span>