Assessing a close competition between oh-o and oh-π hydrogen bonding: a high-resolution ir spectroscopy of anisole-methanol complex

Roy, Tarun Kumar

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https://hdl.handle.net/2142/107351 Copy

Description

Title

Assessing a close competition between oh-o and oh-π hydrogen bonding: a high-resolution ir spectroscopy of anisole-methanol complex

Author(s)

Roy, Tarun Kumar

Contributor(s)

• Havenith, Martina
• Schwaab, Gerhard
• Mani, Devendra

Issue Date

2020-06-23

Keyword(s)

Clusters/Complexes

Abstract

Anisole (C6H5OCH3) has two prominent hydrogen bonding sites, namely oxygen and the $\pi$-electrons of the phenyl ring. Earlier studies on anisole-water$^{1,2}$ and anisole-methanol$^{3}$ complexes show that in both cases the interaction with the oxygen atom is preferred and complex formation takes place via OH-O hydrogen bonding, where water/methanol acts as hydrogen bond donor. We have studied anisole-methanol complexes in superfluid helium droplets, using high-resolution infrared spectroscopy. Several bands corresponding to (anisole)$_{m}$-(methanol)$_{n}$ complexes (where m=1,2 and n=1) were observed. The size of the clusters corresponding to the observed bands was determined by recording the band intensity as a function of the partial pressures of the constituent molecules, resulting in so-called pickup curves.$^{4}$ Based on a comparison of the observed spectra with the predicted spectra, at MP2/6-311++G (d,p) level of theory, we propose that, in helium droplets, for 1:1 anisole-methanol clusters, structures bound via OH-O and OH-$\pi$ hydrogen bonding are almost equally likely. \textbf{References:} 1. B. Reimann, K. Buchhold, H.-D. Barth, B. Brutschy, P. T arakeshwar, and Kwang S. Kim, J. Chem. Phys., 2002, 117, 8805. 2. M. Becucci, G. Pietraperzia, M. Pasquini, G. Piani, A. Zoppi, R. Chelli, E. Castellucci and W. Demtroeder, J. Chem. Phys., 2004, 120, 5601. 3. M. Heger, J. Altno, A. Poblotzki and M. A. Suhm, Phys. Chem. Chem. Phys., 2015, 17, 13045. 4. M. Lewerenz, B. Schilling and J. P. Toennies, J. Chem. Phys., 1995, 102, 8191.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

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http://hdl.handle.net/2142/107351

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Copyright 2020 is held by the Author(s)

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