Daftar Isi: STUDY ON THE CONFORMATIONS OF p-(NITRO)METHOXYCALIX[4]ARENE AND p-(tert-BUTYL)METHOXYCALIX[4]ARENE USING HIGH LEVEL AB INITIO METHOD

Main Authors:	Sudrajat, Hanggara; Austrian-Indonesian Centre for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Sekip Utara, Yogyakarta 55281, Sriwijaya, Danis; Austrian-Indonesian Centre for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Sekip Utara, Yogyakarta 55281, Siagian, Herman; Physics Education Department, Faculty of Mathematics and Natural Sciences State University of Yogyakarta, Karangmalang, Yogyakarta 55283, Armunanto, Ria; Austrian-Indonesian Centre for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Sekip Utara, Yogyakarta 55281
Format:	Article info application/pdf eJournal
Bahasa:	eng
Terbitan:	Universitas Gadjah Mada , 2010
Online Access:	http://pdm-mipa.ugm.ac.id/ojs/index.php/ijc/article/view/470 http://pdm-mipa.ugm.ac.id/ojs/index.php/ijc/article/view/470/487

Daftar Isi:

Ab initio calculations have been performed in order to investigate the conformational characteristics of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene. The structures of four types (cone, partial cone, 1,2-alternate and 1,3-alternate) of conformers for each compound have been optimized by ab initio method at the restricted Møller-Plesset fourth-order perturbation (RMP4) level of theory using 6-311G and 6-311G++(d,p) basis sets. General trends in relative stabilities of p-(nitro)methoxycalix[4]arene and p-(tert-butyl)methoxycalix[4]arene are similar and decrease in following order: partial cone > cone > 1,3-alternate > 1,2-alternate. The calculated results of the most stable conformation of partial cone structure agree with the reported NMR experimental observations. Keywords: ab initio, RMP4, conformational characteristics, p-(nitro)methoxycalix[4]arene, p-(tert-butyl)methoxycalix[4]arene