Computational Modeling of Inclusion Complex between Aromatic Amine and Calixarene Analogs using Quantum Semiempiric Method
Atthar Luqman Ivansyah1,2), Soni Setiadji3), Citra Deliana Dewi Sundari4), , Tety Sudiarti3)

1) Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
2) Analytical Chemistry Research Group, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
3) Department of Chemistry, UIN Sunan Gunung Djati Bandung, Jl. A.H. Nasution No.105, Bandung, West Java, 40164, Indonesia
4) Department of Chemistry Education, UIN Sunan Gunung Djati Bandung, Jl. Cimincrang, Cimenerang, Panyileukan, Bandung, West Java, 40292, Indonesia

Abstract

Computational modelling done in this research by using quantum semiempiric method and Gaussian 09 Rev. D 01 software package was used to explore the capability of Calixarene 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-Naphtylamine, 4,4’-Metylenbis(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. Quantum semiempiric method used in this research were PM3, PM6, and PM7.

Keywords: Quantum Semiempiric, Gaussian 09 Rev. D01, Inclusion complex, Calixarene, Aromatic Amine

Topic: Chemistry