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SAC-CI study of the excited states of free base tetrazaporphin

✍ Scribed by Kazuo Toyota; Jun-ya Hasegawa; Hiroshi Nakatsuji

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
456 KB
Volume
250
Category
Article
ISSN
0009-2614

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✦ Synopsis

The SAC (symmetry adapted clusteO/SAC-C! method is applied to calculations of the ground and excited states of free base tetrazaporphin (FBTAP). The electronic spectrum is reproduced in fairly good agreement with experiments, and unknown absorption bands in the energy region higher than 4 eV are predicted. The effect of meso-tetraaza-substitution on the excited states of porphin macrocycle explains why the compound is colored, as in the closely related compounds, phthalocyanines, used as pigments.

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