Theoretical and empirical study of 2-biphenylmethanol molecule: the structure and intermolecular interactions

✍ Scribed by L.M. Babkov; J. Baran; N.A. Davydova; A. Pietraszko; K.E. Uspenskiy

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 221 KB
• Volume: 744-747
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2004.10.056

✦ Synopsis

The crystal structure of 2-biphenylmethanol has been studied by X-ray crystallography at room temperature and its IR transmittance spectra have been measured in the wide frequency region 400-4000 cm K1 . The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra for the free molecules of 2-biphenylmethanol, methanol, and tetramer of hydrogen-bonded methanol molecules have been calculated at the B3LYP level of the density functional theory with the 6-31G* basis set. Based on analysis of the obtained results the interpretation of the IR spectra for room temperature was given and estimation of the hydrogen bonds energy has been done.