MOLECULAR-CONFORMATIONS AND HARMONIC FORCE-FIELD OF 1,3,5-BENZENETRIOL MOLECULE FROM AB-INITIO AND DENSITY-FUNCTIONAL THEORY INVESTIGATIONS

Authors
SPOLITI M BENCIVENNI L QUIRANTE JJ RAMONDO F
Citation
M. Spoliti et al., MOLECULAR-CONFORMATIONS AND HARMONIC FORCE-FIELD OF 1,3,5-BENZENETRIOL MOLECULE FROM AB-INITIO AND DENSITY-FUNCTIONAL THEORY INVESTIGATIONS, Journal of molecular structure. Theochem, 390, 1997, pp. 139-148
Citations number
24
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
390
Year of publication
1997
Pages
139 - 148
Database
ISI
SICI code
0166-1280(1997)390:<139:MAHFO1>2.0.ZU;2-U
Abstract
The molecular conformers of the molecule 1,3,5-benzenetriol have been studied by ab initio and density functional methods to determine optim ized equilibrium geometries, harmonic vibrational frequencies and rela tive stability. The results of the quantum-chemical calculations have been used to investigate the functional theory-infrared (FT-IR) spectr um of the 1,3,5-benzenetriol vapors trapped in Ar matrix at 12 K.