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O-H anharmonic vibrational motions in Cl(-)⋯(CH3OH)1-2 ionic clusters. Combined IRPD experiments and AIMD simulations.
MedLine Citation:
PMID:  23810567     Owner:  NLM     Status:  Publisher    
The structures of Cl(-)-(Methanol)1,2 clusters have been unraveled combining Infrared Predissociation (IR-PD) experiments and DFT-based molecular dynamics simulations (DFT-MD) at 100K. The dynamical IR spectra extracted from DFT-MD provide the initial 600cm(-1) large anharmonic red-shift of the O-H stretch from uncomplexed methanol (3682cm(-1)) to Cl(-)-(Methanol)1 complex (3085cm(-1)) as observed in the IR-PD experiment, as well as the subtle supplementary blue- and red-shifts of the O-H stretch in Cl(-)-(Methanol)2 depending on the structure. The anharmonic vibrational calculations remarkably provide the 100cm(-1) O-H blue-shift when the two methanol molecules are simultaneously organized in the anion first hydration shell (conformer 2A), while they provide the 240cm(-1) O-H red-shift when the second methanol is in the second hydration shell of Cl(-) (conformer 2B). RRKM calculations have also shown that 2A/2B conformers interconvert on a nanosecond time-scale at the estimated 100K temperature of the clusters formed by evaporative cooling of argon prior to the IR-PD process.
Jordan P Beck; Alvaro Cimas; James M Lisy; Marie-Pierre Gaigeot
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-6-15
Journal Detail:
Title:  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy     Volume:  -     ISSN:  1873-3557     ISO Abbreviation:  Spectrochim Acta A Mol Biomol Spectrosc     Publication Date:  2013 Jun 
Date Detail:
Created Date:  2013-7-1     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9602533     Medline TA:  Spectrochim Acta A Mol Biomol Spectrosc     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2013 The authors. Published by Elsevier B.V. All rights reserved.
Concordia University Wisconsin, 12800 N. Lakeshore Drive, Mequon, WI 53097, USA. Electronic address:
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