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Vol. 14 (2011 year), No. 3

Bedrina M.E., Egorov N.V., Kuranov D.Yu.
Research of structure and vibration spectra of zinc phthalocyaninates and zinc porphyrin using a high performance computing complex

Molecular structures and vibration spectra of phthalocyaninates zinc, its derivative and zinc porphyrin have been calculated using the density functional method B3LYP/6-31G. The calculated bond lengths agree with the known experimental values. Frequencies have been assigned according to the type of vibrations in the infrared absorption spectrum. Results obtained for the model compound are predictive. Calculations have been performed using the software package GAUSSIAN 03 on a cluster of high performance computing, faculty of applied mathematics – control processes of Saint Petersburg State University.

(in Russian, стр.10, fig. 6, tables. 5, ref 11, Adobe PDF, Adobe PDF 0 Kb)