Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

9-2005

Journal or Book Title

Journal of Physical Chemistry A

Volume

109

Issue

38

First Page

84811

Last Page

8486

DOI

10.1021/jp053958v

Abstract

In an effort to elucidate their structures, mass-selected Cl-−(CH4)n (n = 1−10) clusters are probed using infrared spectroscopy in the CH stretch region (2800−3100 cm-1). Accompanying ab initio calculations at the MP2/6-311++G(2df,2p) level for the n = 1−3 clusters suggest that methane molecules prefer to attach to the chloride anion by single linear H-bonds and sit adjacent to one another. These conclusions are supported by the agreement between experimental and calculated vibrational band frequencies and intensities. Infrared spectra in the CH stretch region for Cl-−(CH4)n clusters containing up to ten CH4 ligands are remarkably simple, each being dominated by a single narrow peak associated with stretching motion of hydrogen-bonded CH groups. The observations are consistent with cluster structures in which at least ten equivalent methane molecules can be accommodated in the first solvation shell about a chloride anion.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 109 (2005): 8481, doi:10.1021/jp053958v. Copyright 2005 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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