Quantum mechanical investigation of ethylcyanobiphenyl molecule

Lev M. Babkov; Pavel M. Elkin; I. I. Gnatyuk; Jan I. Kukielski; Galyna A. Puchkovskaya; Kirill E. Uspenskiy

doi:10.1117/12.578922

13 July 2004 Quantum mechanical investigation of ethylcyanobiphenyl molecule

Lev M. Babkov, Pavel M. Elkin, I. I. Gnatyuk, Jan I. Kukielski, Galyna A. Puchkovskaya, Kirill E. Uspenskiy

Proceedings Volume 5476, Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV; (2004) https://doi.org/10.1117/12.578922
Event: Saratov Fall Meeting 2003, 2003, Saratov, Russian Federation

Abstract

The quantum mechanical investigation of 4-ethyl-4-cyanobiphenyl molecule is represented in this work. The calculations of the structure and IR absorption spectra have been carried out using B3LYP method and 6-31G (d) basis set. The resulting structure was compared with the structure calculated by LEV-100 and calculated spectra were compared with experimental those.

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Lev M. Babkov, Pavel M. Elkin, I. I. Gnatyuk, Jan I. Kukielski, Galyna A. Puchkovskaya, and Kirill E. Uspenskiy "Quantum mechanical investigation of ethylcyanobiphenyl molecule", Proc. SPIE 5476, Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV, (13 July 2004); https://doi.org/10.1117/12.578922

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