JOURNAL OF APPLIED SPECTROSCOPY

MOLECULAR COMPLEXES BASED ON TETRAPYRROLE COMPOUNDS. QUANTUM-CHEMICAL INVESTIGATION THE PROPERTIES OF EXCITED STATES AND CONFORMATIONAL DYNAMICS

I. V. Filatov*, I. V. Avilov, E. I. Zen'kevich, and A. M. Shul'ga

UDC 539.19


On the basis of quantum-chemical calculations of the properties of excited states and comparison with the experimental data, we show that at room temperature unliganded dimers of Zn-porphyrins and Zn-chlorins, bonded through a CH2-CH2-group, are in a conformation close to an eclipsed one, while their dipyridine complexes are in an unchanged conformation. For triad and pentad complexes, formed as a result of extraliganding of dimers of Zn-porphyrins with di- and tetrapyridyl-substituted free bases of porphyrins, the calculations predict the presence of stales with transfer of a charge from dimers onto a free porphyrin base that are manifested in the region between the Q- and B-transitions in electron absorption spectra.