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Evidence for a C–H⋯π type weak interaction: 1 : 1 complex of styrene with acetylene studied by mass selective high-resolution UV spectroscopy and ab initio calculations

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Physical Chemistry Chemical Physics Vol - 9 Issue - 6

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Evidence for a C–H⋯π type weak interaction: 1 : 1 complex of styrene with acetylene studied by mass selective high-resolution UV spectroscopy and ab initio calculations

Content Provider	Royal Society of Chemistry (RSC)
Author	Chervenkov, Sotir Braun, Julian E. Chakraborty, Tapas Neusser, Hans J. Wang, Pengqian
Copyright Year	2007
Abstract	The 1 : 1 complex of styrene with acetylene has been studied by mass selective low- and high-resolution UV resonance-enhanced two-photon ionisation (R2PI) spectroscopy combined with genetic-algorithm-based computer-aided fit of the spectra with partial rotational resolution, and high level ab initio quantum chemistry calculations. Two stable conformeric geometries of the 1 : 1 complex of styrene and acetylene have been theoretically found: one with acetylene binding to styrene as a proton donor, and one with acetylene acting as a proton acceptor. From the analysis of the vibronic structure of the S1 ← S0 spectrum and the fit of the highly resolved spectrum of the 000 origin band of the complex it is shown that the favoured conformation is the one in which acetylene binds to the benzene ring of styrene through formation of a non-conventional hydrogen bond of C–H⋯π type with no marked change of the transition moment orientation of styrene. The styrene moiety remains planar and the acetylene molecule is tilted by a small angle of 4° relative to the C6 symmetry axis of the benzene ring, most likely due to the reduced symmetry of the benzene ring π electrons rather than to a direct interaction with the vinyl group.
Starting Page	837
Ending Page	845
Page Count	9
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	7
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b613085b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Spectroscopy Ab initio Quantum chemistry Benzene Styrene Proton Conformational isomerism Vinyl group Acetylene Hydrogen bond
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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Evidence for a C–H⋯π type weak interaction: 1 : 1 complex of styrene with acetylene studied by mass selective high-resolution UV spectroscopy and ab initio calculations