[INDO/CI studies on the electronic spectra of tetraphenylporphyrin and its derivatives].
MNDO calculations and group theory were carried out on tetraphenylporphyrine (TPP) to obtain its optimum molecular geometry. We employed an INDO/CI method to study the electronic structures of tetraphenylporphyrine and its derivatives and identify their main electonic absorption bands. Five-orbital model was advanced to explain the typical characteristics of electronic spectra of H2TPP and its derivatives. The calculated wavelengths were in good agreement with the experimental values. The effects of the substitution of variant group were discussed and some helpful conclusions were drawn.
Li
L
L
Department of Chemistry, Hebei Normal University, 050091 Shijiazhuang.
Zheng
S
S
Meng
L
L
Chen
R
R
D008958:Models, Molecular; D015394:Molecular Structure; D011166:Porphyrins / Q000737:chemistry*
D011166:Porphyrins; C409084:tetraphenylporphyrin