COMPUTATIONAL INVESTIGATION ON THE STRUCTURE AND NMR CHEMICAL SHIFTS OF ENDO-CONE [CS2(p-METHYLCALIX[4]ARENE)] COMPLEX

Hanggara Sudrajat (Undergraduate Student, 3Austrian-Indonesian Center for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences Gadjah Mada University, Sekip Utara Yogyakarta 55281)
Muhammad S. Saefullah (Laboratory of Computational Physics, Physics Education Department, Faculty of Mathematics and Natural Sciences, State University of Yogyakarta, Karangmalang, Yogyakarta 55283)
Danis Sriwijaya (Undergraduate Student, 3Austrian-Indonesian Center for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences Gadjah Mada University, Sekip Utara Yogyakarta 55281)
Mirta A. Putri (Undergraduate Student, 3Austrian-Indonesian Center for Computational Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences Gadjah Mada University, Sekip Utara Yogyakarta 55281)
Ria Armunanto (Department of Chemistry, Gadjah Mada University, Sekip Utara Yogyakarta, 55281)

Indonesian Journal of Chemistry
Vol 9, No 2 (2009)

The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio NMR chemical shift calculations for a calix[4]arene inclusion complex with solid-state 13C NMR chemical shifts based on the 1:1 complex of p-methylcalix[4]arenes with carbon disulfide in endo-cone complexation mode has been reported. The results showed that ab initio (RHF/6-311G++(d,p)) NMR calculations of the host-guest [CS2(p-methylcalix[4]arene)] complex are in good agreement with experimental solid-state NMR data.