21 April 2016 Spectra-structure correlation in metalloporphyrins
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The calculations of the geometrical parameters, frequencies of normal fluctuations and intensity in IR-spectrums of some metalloforbids (Mg-, Zn-, Cu-, Fe-e and Ni-forbid) have been performed by the matrix isolation technique B3LYP/6-311+G (d, p). In this article the absorption bands in IRspectra sensitive to the nature of the metal’s central ion were defined too. The correlations between the force of the interaction of the central ion of the metal with porphyrin macrocycle and the series of changes in the structural parameters have been established.
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M. L. Chernavina, M. L. Chernavina, K. V. Berezin, K. V. Berezin, O. V. Kozlov, O. V. Kozlov, A. V. Novoselova, A. V. Novoselova, V. V. Nechaev, V. V. Nechaev, "Spectra-structure correlation in metalloporphyrins ", Proc. SPIE 9917, Saratov Fall Meeting 2015: Third International Symposium on Optics and Biophotonics and Seventh Finnish-Russian Photonics and Laser Symposium (PALS), 99172N (21 April 2016); doi: 10.1117/12.2229734; https://doi.org/10.1117/12.2229734

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