13 July 2004 Quantum mechanical modeling of the 2-biphenylmethanol molecule
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Abstract
The quantum mechanical investigation of 2-biphenylmethanol 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. Two conformers of the molecule were found and then they were compared with the structure calculated by LEV-100.
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Lev M. Babkov, Jan Baran, Nadejda A. Davydova, Pavel M. Elkin, Jan I. Kukielski, Kirill E. Uspensky, "Quantum mechanical modeling of the 2-biphenylmethanol molecule", Proc. SPIE 5476, Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV, (13 July 2004); doi: 10.1117/12.578924; https://doi.org/10.1117/12.578924
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