CONFORMATIONAL EQUILIBRIUM AND SPECTROSCOPIC PROPERTIES OF CALIX[4]ARENE: THEORETICAL STUDY USING AB INITIO METHOD

https://doi.org/10.22146/ijc.21596

Hanggara Sudrajat(1*), Ria Armunanto(2)

(1) Austrian-Indonesian Center for Computational Chemistry (AIC), Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Yogyakarta 55281
(2) Austrian-Indonesian Center for Computational Chemistry (AIC), Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Yogyakarta 55281
(*) Corresponding Author

Abstract


Molecular structures were optimized for the calix[4]arene by ab initio method at the Hartree-Fock level of theory using LANL2DZ and 6-311G basis sets. Conformational equilibrium of four calix[4]arene conformers are reported. The results are compared with experiment, force field, and semiempirical molecular orbital calculations. General trends in relative stabilities of calix[4]arene decrease in following order: cone > partial-cone > 1,2-alternate > 1,3-alternate. The most stable conformer is the cone conformer that is stabilized by an array of four hydrogen bonds and these results agree with the reported experimental observations. All structures were analyzed using theoretical IR, UV-Vis, and 1H NMR spectra attributed to the conformational equilibrium at the Hartree-Fock level of theory using LANL2DZ basis set.  

 

Keywords: ab initio calculation, calix[4]arene, conformations, cone

Full Text:

Full Text Pdf



DOI: https://doi.org/10.22146/ijc.21596

Article Metrics

Abstract views : 186 | views : 182


Copyright (c) 2010 Indonesian Journal of Chemistry

Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

 


Indonesian Journal of Chemisty (ISSN 1411-9420 / 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.

Web
Analytics View The Statistics of Indones. J. Chem.