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

Hanggara Sudrajat | Zendy; Muhammad S. Saefullah | Zendy; Danis Sriwijaya | Zendy; Mirta A. Putri | Zendy; Ria Armunanto | Zendy

Open Access

COMPUTATIONAL INVESTIGATION ON THE STRUCTURE AND NMR CHEMICAL SHIFTS OF ENDO-CONE [CS<sub>2</sub>(p-METHYLCALIX[4]ARENE)] COMPLEX

Author(s) -

Hanggara Sudrajat,

Muhammad S. Saefullah,

Danis Sriwijaya,

Mirta A. Putri,

Ria Armunanto

Publication year - 2010

Publication title -

indonesian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.273

H-Index - 14

eISSN - 2460-1578

pISSN - 1411-9420

DOI - 10.22146/ijc.21555

Subject(s) - chemistry , chemical shift , ab initio , carbon 13 nmr , computational chemistry , fluorine 19 nmr , nuclear magnetic resonance spectroscopy , crystallography , stereochemistry , organic chemistry

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 13 C 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 solidstate NMR data.

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