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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
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.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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