caa a22 4500 46580750X CHVBK 20180323112107.0 cr unu---uuuuu 170327e19900701xx s 000 0 eng 10.1007/BF00530438 doi (NATIONALLICENCE)springer-10.1007/BF00530438 Quantum-chemical analysis of the spectra of metal complexes of azaporphyrins by the INDO/S method [Elektronische Daten] [K. Kon'kov, G. Zhidomirov, V. Khleskov, V. Kopranenkov, Yu. Ivanov] The electronic spectra of the complexes of tetraazaporphyrin and phthalocyanine with Cu, Ni, Co, Fe, and Mn have been calculated by the INDO/S method. Electron correlation has been taken into account by considering 210 singly excited configurations according to a method which permits the calculation of the spectra of complexes with singlet, doublet, and triplet ground states. Test calculations of the complexes of porphyrin with Fe and Co have been carried out, and the results have been compared with known results from nonempirical calculations. The energies of the orbitals of the ligand of the π and σ types correlate with the corresponding peaks in the photoelectron spectra of azaporphyrins. The energies of the electronic transitions found are consistent with the experimental values. Plenum Publishing Corporation, 1990 Kon'kov K. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut Zhidomirov G. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut Khleskov V. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut Kopranenkov V. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut Ivanov Yu Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/4(1990-07-01), 436-440 0040-5760 25:4<436 1990 25 11237 https://doi.org/10.1007/BF00530438 text/html Onlinezugriff via DOI 1 brief-communication jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00530438 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kon'kov K. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut NATIONALLICENCE 700 1- Zhidomirov G. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut NATIONALLICENCE 700 1- Khleskov V. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut NATIONALLICENCE 700 1- Kopranenkov V. Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut NATIONALLICENCE 700 1- Ivanov Yu Scientific-Research Institute of Organic Intermediates and Dyes, Moscow aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/4(1990-07-01), 436-440 0040-5760 25:4<436 1990 25 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer