Infrared and ab initio studies on 1,2,4,5-tetrafluorobenzene clusters with methanol and 2,2,2-trifluoroethanol: Presence and absence of an aromatic C-H⋯O hydrogen bond

V. Venkatesan, A. Fujii, T. Ebata, N. Mikami

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The (1:1) clusters of 1,2,4,5-tetrafluorobenzene (TFB) with methanol and with 2,2,2-trifluoroethanol (TFE) were studied both experimentally and computationally. Through use of fluorescence-detected infrared spectroscopy, the (1:1) clusters were identified in supersonic jets. Intermolecular interactions in the clusters were characterized by the spectral shifts of the aromatic C-H stretching modes in the TFB moiety owing to the cluster formation. The molecular structures, stabilization energies, and vibrational frequencies of the clusters were computed at the MP2/6-31+G* level. Both computational and experimental data indicate that an aromatic C-H⋯O hydrogen bond is present in the TFB-methanol cluster, while it is absent in the TFB-TFE cluster.

Original languageEnglish
Pages (from-to)915-921
Number of pages7
JournalJournal of Physical Chemistry A
Volume109
Issue number5
DOIs
Publication statusPublished - 2005 Feb 10

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Infrared and ab initio studies on 1,2,4,5-tetrafluorobenzene clusters with methanol and 2,2,2-trifluoroethanol: Presence and absence of an aromatic C-H⋯O hydrogen bond'. Together they form a unique fingerprint.

  • Cite this