Article Per Year (5 Year)
p-Index From 2021 - 2026
0
P-Index
This Author published in this journals
All Journal Indonesian Journal of Chemistry
Danis Sriwijaya
Austrian-Indonesian Centre for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Sekip Utara, Yogyakarta 55281
Chemical Engineering, Chemistry & Bioengineering Chemistry

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
STUDY ON THE CONFORMATIONS OF p-(NITRO)METHOXYCALIX[4]ARENE AND p-(tert-BUTYL)METHOXYCALIX[4]ARENE USING HIGH LEVEL AB INITIO METHOD Hanggara Sudrajat; Danis Sriwijaya; Herman Siagian; Ria Armunanto
Indonesian Journal of Chemistry Vol 9, No 1 (2009)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1125.608 KB) | DOI: 10.22146/ijc.21573

Abstract

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.
Co-Authors Hanggara Sudrajat Herman Siagian Ria Armunanto