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Theoretically optimized geometry based qualitative explanations for the 1H NMR and voltammetry behaviors of [Mg(OBTTAP)]

Kumar, A. and Thankachan, P.P. and Kumar, R. and Prasad, Rajendra (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

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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 13:48
Last Modified: 28 May 2012 20:37
URI: http://repository.usp.ac.fj/id/eprint/727
UNSPECIFIED

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