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<p style="text-align: justify;">Dissociation dynamics of host-guest interaction between substituted calix[4]-arene and 4-chloronitrobenzene</p>

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Title Statement <p style="text-align: justify;">Dissociation dynamics of host-guest interaction between substituted calix[4]-arene and 4-chloronitrobenzene</p>
 
Added Entry - Uncontrolled Name Sharma, Ashok Kumar; School of Chemical Sciences, Devi Ahilya University, Takshashila Campus, Indore 452 001, India
Sharma, Pratibha ; School of Chemical Sciences, Devi Ahilya University, Takshashila Campus, Indore 452 001, India
Sharma, Pawan Kumar; School of Chemical Sciences, Devi Ahilya University, Takshashila Campus, Indore 452 001, India
Ahuja, Monika ; School of Chemical Sciences, Devi Ahilya University, Takshashila Campus, Indore 452 001, India
Matisz, Gergely ; Department of General and Physical Chemistry, University of Pecs, Ifjusag 6, H-7624 Pecs, Hungary
Kollár, László ; Department of Inorganic Chemistry, University of Pécs, Ifjúság 6, H-7624, Pécs, Hungary
Kunsági-Máté, Sándor ; Department of General and Physical Chemistry, University of Pecs, Ifjusag 6, H-7624 Pecs, Hungary
Department of Science and Technology (DST), Defense Research and Development Organization (DRDO), New Delhi
 
Uncontrolled Index Term Theoretical and quantum chemistry
Supramolecular chemistry, Host-Guest interactions, Density functional calculations, Calix[4]arene, Molecular dynamics
 
Summary, etc. <p style="text-align: justify;">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.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-12-22 10:44:49
 
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http://op.niscair.res.in/index.php/IJCA/article/view/10028
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 55, ##issue.no## 3 (2016): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/10028/28132
http://op.niscair.res.in/index.php/IJCA/article/download/10028/28133
http://op.niscair.res.in/index.php/IJCA/article/download/10028/28134
http://op.niscair.res.in/index.php/IJCA/article/download/10028/28135
http://op.niscair.res.in/index.php/IJCA/article/download/10028/28138
 
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