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Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on the Ar⋅⋅⋅Propargyl Alcohol Complex: Ar⋅⋅⋅HO, Ar⋅⋅⋅π, and Ar⋅⋅⋅C Interactions.
MedLine Citation:
PMID:  23292768     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The structure of the Ar⋅⋅⋅propargyl alcohol (Ar⋅⋅⋅PA) complex is determined from the rotational spectra of the parent complex and its two deuterated isotopologues, namely Ar⋅⋅⋅PA-D(OD) and Ar⋅⋅⋅PA-D(CD). The spectra confirm a geometry in which PA exists in the gauche form with Ar located in between OH and CCH groups. All a, b and c types of transitions show small splitting due to some large-amplitude motion dominated by COH torsion, as in the monomer. Splittings in a- and b-type transitions are of the order of a few kilohertz, whereas splitting in the c-type transitions is relatively larger (0.9-2.6 MHz) and decreases in the order Ar⋅⋅⋅PA>Ar⋅⋅⋅PA-D(CD)>Ar⋅⋅⋅PA-D(OD). The assignments are well supported by ab initio calculations. Atoms in molecules (AIM) and electrostatic potential calculations are used to explore the nature of the interactions in this complex. AIM calculations not only reveal the expected OH⋅⋅⋅Ar and π⋅⋅⋅Ar interactions in the Ar⋅⋅⋅gauche-PA complex, but also novel C⋅⋅⋅Ar (of CH(2) OH group) and OH⋅⋅⋅Ar interactions in the Ar⋅⋅⋅trans-PA complex. Similar interactions are also present in the Ar⋅⋅⋅methanol complex.
Authors:
Devendra Mani; Elangannan Arunan
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-6
Journal Detail:
Title:  Chemphyschem : a European journal of chemical physics and physical chemistry     Volume:  -     ISSN:  1439-7641     ISO Abbreviation:  Chemphyschem     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-7     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100954211     Medline TA:  Chemphyschem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Affiliation:
Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 60012 (India), Fax: (+91) 80-23600282.
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