Document Detail

Interactions between the chloride anion and aromatic molecules: infrared spectra of the Cl- -C6H5CH3, Cl- -C6H5NH2 and Cl- -C6H5OH complexes.
MedLine Citation:
PMID:  17530825     Owner:  NLM     Status:  PubMed-not-MEDLINE    
The Cl- -C6H5CH3*Ar, Cl- -C6H5NH2*Ar, and Cl- -C6H5OH*Ar anion complexes are investigated using infrared photodissociation spectroscopy and ab initio calculations at the MP2/aug-cc-pVDZ level. The results indicate that for Cl- -C6H5NH2 and Cl- -C6H5OH, the Cl- anion is attached to the substituent group by a single near-linear hydrogen bond. For Cl--C6H5CH3, the Cl- is attached to an ortho-hydrogen atom on the aromatic ring and to a hydrogen atom on the methyl group by a weaker hydrogen bond. The principal spectroscopic consequence of the hydrogen-bonding interaction in the three complexes is a red-shift and intensity increase for the CH, NH, and OH stretching modes. Complexities in the infrared spectra in the region of the hydrogen-bonded XH stretch band are associated with Fermi resonances between the hydrogen-stretching vibrational modes and bending overtone and combination levels. There are notable correlations between the vibrational red-shift, the elongation of the H-bonded XH group, and the proton affinity of the aromatic molecule's conjugate base.
Corinna Emmeluth; Berwyck L J Poad; Christopher D Thompson; Evan J Bieske
Related Documents :
14500975 - Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water.
17625335 - Characterization of the thermal behavior of poly(hydroxybutylate) by principal componen...
14607225 - Application of ft-raman spectroscopy for the characterisation of new functionalised mac...
16104755 - End-cap effects on vibrational structures of finite-length carbon nanotubes.
22904895 - N-butyl-4-butyl-imino-2-methyl-pentan-2-aminium (e)-quercetinate.
12779725 - Complexity lower bounds for polygonal billiards.
Publication Detail:
Type:  Journal Article     Date:  2007-05-27
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  111     ISSN:  1089-5639     ISO Abbreviation:  J Phys Chem A     Publication Date:  2007 Aug 
Date Detail:
Created Date:  2007-08-02     Completed Date:  2007-09-28     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  7322-8     Citation Subset:  -    
School of Chemistry, The University of Melbourne, Victoria, Australia 3010.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

Previous Document:  Ab initio/DFT and AIM studies on dual hydrogen-bonded complexes of 2-hydroxypyridine/2-pyridone taut...
Next Document:  The Green's function density functional tight-binding (gDFTB) method for molecular electronic conduc...