caa a22 4500 465807704 CHVBK 20180323112107.0 cr unu---uuuuu 170327e19900901xx s 000 0 eng 10.1007/BF00529975 doi (NATIONALLICENCE)springer-10.1007/BF00529975 Quantum chemical analysis of parameters of mössbauser spectra of tetracoordinate Fe-porphyrin complexes in different spin states [Elektronische Daten] [A. Smirnov, V. Khleskov] We present the results of quantum chemical calculations of the electronic structure and parameters of the Mössbauer spectra for tetracoordinate iron porphyrin (FeP) complexes in different spin states. We compare the results obtained with experimental data and results of other quantum chemical calculations. The calculated values of the quadrupole splitting and the isomer shift in the 3Eg term are close to the experimental values in tetraphenyl-FeP and in octaethyl-FeP. The Mössbauer parameters in the term 5Eg are close to the experimental values in octamethyltetrabenz-FeP. Plenum Publishing Corporation, 1990 Smirnov A. Institute of Biophysics, Ministry of Health of the USSR, Moscow aut Khleskov V. Institute of Biophysics, Ministry of Health of the USSR, Moscow aut Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/5(1990-09-01), 551-555 0040-5760 25:5<551 1990 25 11237 https://doi.org/10.1007/BF00529975 text/html Onlinezugriff via DOI 1 brief-communication jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00529975 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Smirnov A. Institute of Biophysics, Ministry of Health of the USSR, Moscow aut NATIONALLICENCE 700 1- Khleskov V. Institute of Biophysics, Ministry of Health of the USSR, Moscow aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers-Plenum Publishers 25/5(1990-09-01), 551-555 0040-5760 25:5<551 1990 25 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer