A Close Competition Between Oh-o And Oh-π Hydrogen Bonding: Ir Spectroscopy Of Anisole-methanol Complex In Helium Nanodroplets

Roy, Tarun Kumar

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https://hdl.handle.net/2142/111575 Copy

Description

Title

A Close Competition Between Oh-o And Oh-π Hydrogen Bonding: Ir Spectroscopy Of Anisole-methanol Complex In Helium Nanodroplets

Author(s)

Roy, Tarun Kumar

Contributor(s)

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

Issue Date

2021-06-25

Keyword(s)

Clusters/Complexes

Abstract

Anisole 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.$^{4}$ 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.$^{5}$ A comparison of the observed spectra with the calculated spectra, at MP2/6-311++G (d,p) level of theory, suggests the formation of four different conformers of the anisole-methanol dimer in helium droplets. Among them, the two structures with the largest binding energies are predominantly stabilized via OH-O hydrogen bonds and the other two via OH-$\pi$ hydrogen bonds. \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. Tarun Kumar Roy, Devendra Mani, Gerhard Schwaab, Martina Havenith, Phys. Chem. Chem. Phys., 2020, 22, 22408. 5. 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

Permalink

http://hdl.handle.net/2142/111575

DOI

10.15278/isms.2021.FI04

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