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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
Subject(s):Mini-symposium: Non-covalent Interactions
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.
Issue Date:2019-06-20
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104322
DOI:10.15278/isms.2019.RH04
Rights Information:Copyright 2019 Marcos Juanes
Date Available in IDEALS:2019-07-15
2020-01-25


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