Computational modeling of inclusion complex between aromatic amine and calixarene analogs using Semiempiric Quantum Method (SQM)

Abstract

Abstract PM3 Semiempiric Quantum calculation has been done in this research by using Gaussian 2009 Rev. D 01 software package to explore the capability of Calixarene and its analogs for aromatic amine extraction. The Calixarene analogs used in this research are Calixpyrrole, Calixpyridine, Thiacalixarene, Heterocalixaromatic, Calixcarbazole and Calixnaphtalene; and the aromatic amine used in this research are Aniline, 4-Chloroaniline, Toluene-2,4-diamine, 2-Naphty lamině, 4,4’-Mety lenbis(2-chloroaniline), 4,4’-Metylendianiline, N-Nitrosodiphenylamine, Benzidine, 2-Aminobiphenyl, 2-Amino-1-methyl-6-phenylimidazo[4,5-b] Pyridine, 3-Trifluoromethylaniline, p-Phenylendiamine, o-Toluidin, 4-Chloro-o-toluidin. The most suitable host molecule of calixarene analogs for extraction of aromatic amine compounds are Calixnaphthalene and Calixpyridine because all of aromatic amine compounds form inclusion complex with them spontaneously shown by negative value of binding energy.