NDLI: Electronic structure and spectra of NH-isomers of isobacteriochlorin

Content Provider	Springer Nature Link
Author	Volkovich, D. I. Kuz’mitskii, V. A. Solov’ev, K. N.
Copyright Year	2006
Abstract	Using the restricted and unrestricted Hartree-Fock method (RHF and UHF) with the AM1 Hamiltonian, we have calculated the geometric structure of the NH-isomers of isobacteriochlorin and its meso-cyano derivative. We have used the CNDO/S method for all the considered structures to calculate the transitions to excited electronic states. We have analyzed the effect of taking into account electron correlation on the results of the calculations of the chemical and geometric structure and the electronic spectra. For the a isomer with the imino hydrogens opposite each other, we obtained a planar structure corresponding to literature x-ray diffraction data. For the aromatic c isomer and other isomers with the imino hydrogens adjacent to each other, the calculations lead to a substantial nonplanarity of the macrocycle (defined mainly by the tilt of the pyrrole rings) and also deviation of the NH bond from the plane of the pyrrole ring. The ground-state energies of the a and c isomers have close values, which generally explains the observed NH tautomerism. We calculated the dipole moments of the isomers in the ground state and the excited state. The results of the calculation of the characteristics of the excited states with UHF geometry on the whole seem to be preferred over those with RHF geometry. We show that only for the aromatic c isomer can we describe the electronic absorption spectrum within a four-orbital model.
Starting Page	259
Ending Page	274
Page Count	16
File Format	PDF
ISSN	00219037
Journal	Journal of Applied Spectroscopy
Volume Number	73
Issue Number	2
e-ISSN	15738647
Language	English
Publisher	Kluwer Academic Publishers-Consultants Bureau
Publisher Date	2006-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	isobacteriochlorin cyanoisobacteriochlorin NH-isomers quantum chemical calculations restricted and unrestricted Hartree-Fock method AM1 and CNDO/S methods Analytical Chemistry Atomic and Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Condensed Matter Physics

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