title: Theoretical vibrational analysis of monohalogenated phenols.
abstract: Harmonic vibrational frequencies of a representative series of X-phenols (X = F, Cl, Br) in ortho, meta and para positions are determined using density functional theory (B3LYP) in conjunction with 6-311 + + G(d,p), 6-311 + + G(2d,2p), and 6-311 + + G(2df,2p) basis sets. Their complete and clear-cut vibrational assignment based on the concept of the potential energy distribution is carried out. Such assignment allows to resolve a number of uncertainties appeared in the previous studies and to propose a new explanation of frequency alterations of particular vibrational modes in this series.
authors.affiliation: Department of Chemistry, University of Leuven, Belgium.
authors.forename: Oksana
authors.initials: O
authors.lastname: Tishchenko
authors.forename: Eugene S
authors.initials: ES
authors.lastname: Kryachko
authors.forename: Minh Tho
authors.initials: MT
authors.lastname: Nguyen
mesh_terms: D003198:Computer Simulation; D006219:Halogens / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D010636:Phenols / Q000737:chemistry* / Q000145:classification; D013057:Spectrum Analysis
chemical_list: D006219:Halogens; D010636:Phenols