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

Sharma, Ashok Kumar; Sharma, Pratibha ; Sharma, Pawan Kumar; Ahuja, Monika ; Matisz, Gergely ; Kollár, László ; Kunsági-Máté, Sándor

Abstract

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 p-p 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.


Keyword(s)

Supramolecular chemistry, Host-Guest interactions, Density functional calculations, Calix[4]arene, Molecular dynamics


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