AB-INITIO THEORETICAL AND MATRIX-ISOLATION EXPERIMENTAL STUDIES OF HYDROGEN-BONDING - EVIDENCE OF A DRAMATIC EFFECT OF THE MATRIX ON THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF HBR-3,5-DICHLOROPYRIDINE

Authors
DELBENE JE SZCZEPANIAK K CHABRIER P PERSON WB
Citation
Je. Delbene et al., AB-INITIO THEORETICAL AND MATRIX-ISOLATION EXPERIMENTAL STUDIES OF HYDROGEN-BONDING - EVIDENCE OF A DRAMATIC EFFECT OF THE MATRIX ON THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF HBR-3,5-DICHLOROPYRIDINE, Chemical physics letters, 264(1-2), 1997, pp. 109-112
Citations number
16
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
264
Issue
1-2
Year of publication
1997
Pages
109 - 112
Database
ISI
SICI code
0009-2614(1997)264:1-2<109:ATAMES>2.0.ZU;2-7
Abstract
Ab initio calculations at the MP2/6-31 + G(d,p) level of theory have b een carried out to determine the structure and vibrational spectrum of two hydrogen-bonded complexes, HBr:3,5-dichloropyridine and HBr:3,5-d ichloropyridine:2Ne. The presence of the two Ne atoms leads to dramati c structural and spectral changes. The computed HBr:3,5-dichloropyridi ne:2Ne spectrum exhibits strong low-frequency bands, in agreement with the experimental spectrum of HBr:3,5-dichloropyridine obtained in an Ar matrix.