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Title: Dissociation dynamics of host-guest interaction between substituted calix[4]- arene and 4-chloronitrobenzene
Authors: Kumar, Ashok
Sharma, Pratibha
Sharma, Pawan Kumar
Ahuja, Monika
Matisz, Gergely
Kollar, Laszlo
Kunsagi-Mate, Sandor
Keywords: Supramolecular chemistry;Host-Guest interactions;Density functional calculations;Calix[4]arene;Molecular dynamics
Issue Date: 20-Mar-2016
Publisher: NISCAIR-CSIR, India
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 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.
Page(s): 304-308
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.55A(03) [March 2016]

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