Optics and Spectroscopy
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- 2023
- 2022
The effect of hydrogen bonding on the structure and infrared spectrum of 2-benzylphenol
The effect of hydrogen bonding on the structure and vibrational spectra of 2-benzolphenol is investigated. Infrared (IR) spectra are measured in the region of 400-4000 cm-1 in a temperature range of 11-335 K in stable and metastable solid crystalline phases and in liquid. The B3LYP/6-31G(d) density functional theory method was used to build structural-dynamic models of the conformer of 2-benzolphenol molecule, which is the most stable in the stable crystal phase, and its H-complexes: a fragment of chain associate and a cyclic tetramer. Parameters of adiabatic potentials are calculated: the minimum energy, the optimal geometry, force constants, the dipole moment. Frequencies and waveforms of normal vibrations and their intensities in IR spectra are calculated. Based on the analysis of modeling and measurement results conclusions are made regarding the structure of 2-benzolphenol samples and an interpretation is given for its IR spectra. Keywords: molecule, H-complex, molecular modeling, structure, IR spectrum. DOI: 10.61011/EOS.2023.06.56656.122-23
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