University of Illinois Urbana-Champaign

Hydrogen bonding in the monohydrates and homodimers of cyclohexylamine and cyclohexanethiol

Juanes, Marcos

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1421024.pdf
3872.pdf

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https://hdl.handle.net/2142/104322

Description

Title
Hydrogen bonding in the monohydrates and homodimers of cyclohexylamine and cyclohexanethiol
Author(s)
Juanes, Marcos
Contributor(s)
  • Grabow, Jens-Uwe
  • Obenchain, Daniel A.
  • Evangelisti, Luca
  • Rubio, José Emiliano
  • Pinacho, Ruth
  • Lesarri, Alberto
  • Saragi, Rizalina Tama
Issue Date
2019-06-20
Keyword(s)
Non-covalent interactions
Date of Ingest
  • 2019-07-15T22:16:40Z
  • 2020-01-25T19:32:01Z
Abstract
\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.3]{Image1.eps} \end{wrapfigure} Following previous investigation of the monohydrate\footnote{M. Juanes, W. Li, L. Spada, L. Evangelisti, A. Lesarri, W. Caminati, \textit{Phys.Chem.Chem.Phys.}, \textbf{2019}, 21, 3676.} and homodimer of cyclohexanol\footnote{M. Juanes, I. Le\'{o}n, R. Pinacho, J. E. Rubio, W. Li, L. Evangelisti, W. Caminati, A. Lesarri, Comm. WK09, 73rd ISMS (Urbana-Champaign), \textbf{2018}.}, we have examined the non-covalent interactions in the saturated six-membered rings of cyclohexylamine (CA) and cyclohexanethiol (CT), using chirped-pulsed and cavity Fourier-transform microwave spectroscopy (2-18 GHz). Water behaves as proton donor to both CA and CT, generating two isomers in CT $\cdot$$\cdot$$\cdot$ H$_{2}$O (equatorial-gauche and equatorial-trans) and a single isomer in CA $\cdot$$\cdot$$\cdot$ H$_{2}$O (equatorial gauche-trans). Torsional splittings were observed for CT $\cdot$$\cdot$$\cdot$ H$_{2}$O, while nuclear quadrupole coupling effects were resolved for CA $\cdot$$\cdot$$\cdot$ H$_{2}$O. The predicted hydrogen bond distances in the hydrated amine and thiol are enlarged with respect to the alcohol (r$_{O H}$$_{\cdot}$$_{\cdot}$$_{\cdot}$$_{S}$)=2.47{\AA} and (r$_{O-H}$$_{\cdot}$$_{\cdot}$$_{\cdot}$$_{N}$)=1.91{\AA} vs (r$_{O-H}$$_{\cdot}$$_{\cdot}$$_{\cdot}$$_{O}$)=1.88{\AA}). Work on the CA$_{2}$ and CT$_{2}$ dimers will also be reported. In these dimers the hydrogen bonds are characterized by r$_{O-H}$$_{\cdot}$$_{\cdot}$$_{\cdot}$$_{O}$=1.88{\AA} and r$_{O-H}$$_{\cdot}$$_{\cdot}$$_{\cdot}$$_{N}$=1.91 \AA. Rotational data and supporting ab initio calculations will be presented for the investigated species.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/104322
DOI
https://doi.org/10.15278/isms.2019.RH04
Copyright and License Information
Copyright 2019 Marcos Juanes

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Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY