Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1411924 | Journal of Molecular Structure | 2007 | 5 Pages |
Abstract
PM3 and DFT calculations have been used to obtain fully optimized geometries of [Mg(OBTTAP)] (where, OBTTAPÂ =Â 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-Ã -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.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Ajay Kumar, P.P. Thankachan, Rajeev Kumar, Rajendra Prasad,