CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Computer simulation of polyphenyl geometric structure and vibrational spectra
Read | Computer simulation of polyphenyl geometric structure and vibrational spectra // Caspian journal : management and high technologies. — 2009. — №4. — pp. 46-53. |
An analysis of vibrational spectra of naphthaline, 1,4-naphhtoquinone, naphthazarine, spinasarine is carried out with the help of the method DFT/B3LYP/6-31G(d)*. The existence of internal hydrogen bonding is estimated.
Key words: dimer,malonic acid,vibrational spectra,anharmanic resonaneces,intermolecular interaction.