𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Spectroscopic and theoretical study of vibrational spectra of hydrogen-bonded tropolone

✍ Scribed by Marek J. Wójcik; Marek Boczar; Marzena Stoma

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
259 KB
Volume
73
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Theoretical simulation of the bandshape and fine structure of the s stretching band is presented for tropolone-H and tropolone-D taking into account an Ž . adiabatic coupling between the high-frequency O᎐H D stretching and the low-frequency intra-and intermolecular O . . . O stretching modes, and linear and quadratic distortions of the potential energies for the low-frequency vibrations in the excited state of the Ž . O᎐H D stretching vibration. In order to determine the low-frequency vibrations, the experimental spectra of the polycrystalline tropolone in the far-infrared and the lowfrequency Raman range have been recorded for the first time. The experimental frequencies in the low-frequency region are compared with the results of the HFr6-31G** and Becke3LYPr6-31G** calculations carried out for the tropolone dimer.

📜 SIMILAR VOLUMES

Vibrational spectra of solid hydrogen io
Vibrational spectra of solid hydrogen iodide—a lattice dynamics study
✍ W. Y. Zeng; Y. Z. Mao; A. Anderson 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 88 KB 👁 2 views

The vibrational spectra of crystalline hydrogen iodide and its deuterated analogue in their low-temperature ordered phase were computed using a simple force constant model. The results are compared with experimental Raman and infrared data, and satisfactory agreement is obtained for the lattice mode