| Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on the Ar⋅⋅⋅Propargyl Alcohol Complex: Ar⋅⋅⋅HO, Ar⋅⋅⋅π, and Ar⋅⋅⋅C Interactions. | |
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MedLine Citation:
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PMID: 23292768 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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 CCH groups. All a, b and c types of transitions show small splitting due to some large-amplitude motion dominated by COH 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 OH⋅⋅⋅Ar and π⋅⋅⋅Ar interactions in the Ar⋅⋅⋅gauche-PA complex, but also novel C⋅⋅⋅Ar (of CH(2) OH group) and OH⋅⋅⋅Ar interactions in the Ar⋅⋅⋅trans-PA complex. Similar interactions are also present in the Ar⋅⋅⋅methanol complex. |
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Authors:
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Devendra Mani; Elangannan Arunan |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2013-1-6 |
Journal Detail:
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Title: Chemphyschem : a European journal of chemical physics and physical chemistry Volume: - ISSN: 1439-7641 ISO Abbreviation: Chemphyschem Publication Date: 2013 Jan |
Date Detail:
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Created Date: 2013-1-7 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100954211 Medline TA: Chemphyschem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. |
Affiliation:
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Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 60012 (India), Fax: (+91) 80-23600282. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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