Kumar, A. and Thankachan, P.P. and Kumar, R. and Prasad, Rajend (2007) Theoretically optimized geometry based qualitative explanations for the 1H NMR and voltammetry behaviors of [Mg(OBTTAP)]. Journal of Molecular Structure, 827 (1-3). pp. 75-79. ISSN 0022-2860
Full text not available from this repository.Abstract
PM3 and DFT calculations have been used to obtain fully optimized geometries of [Mg(OBTTAP)] (where, OBTTAP = octakis (benzylthiotetraazaporphyrin)). Both methods gave Mg-TAP structural features that are in agreement with the crystallographic data on analogous methylthio compounds. The position of the –S–CH2C6H5 vis-à-vis the M-TAP core in the PM3 optimized geometry was used to qualitatively explain 1H NMR signals and the electro-oxidation behavior of complex in cyclic voltammetry.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Faculty of Science, Technology and Environment (FSTE) > School of Biological and Chemical Sciences |
| Depositing User: | Ms Mereoni Camailakeba |
| Date Deposited: | 11 Nov 2007 01:48 |
| Last Modified: | 12 Dec 2023 03:14 |
| URI: | https://repository.usp.ac.fj/id/eprint/727 |
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