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Sensors 2010, 10(4), 3519-3548; doi:10.3390/s100403519

Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods

1
Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-hiroshima, 739-8526, Japan
2
Chemical & Materials Sciences Division, Pacific Northwest National Laboratory, 906 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, WA 99352, USA
*
Author to whom correspondence should be addressed.
Received: 29 January 2010 / Revised: 20 February 2010 / Accepted: 8 March 2010 / Published: 8 April 2010
(This article belongs to the Special Issue Laser Spectroscopy and Sensing)

Abstract

We report laser spectroscopic and computational studies of host/guest hydration interactions between functional molecules (hosts) and water (guest) in supersonic jets. The examined hosts include dibenzo-18-crown-6-ether (DB18C6), benzo-18-crown-6-ether (B18C6) and calix[4]arene (C4A). The gaseous complexes between the functional molecular hosts and water are generated under jet-cooled conditions. Various laser spectroscopic methods are applied for these species: the electronic spectra are observed by laser-induced fluorescence (LIF), mass-selected resonance enhanced multiphoton ionization (REMPI) and ultraviolet-ultraviolet hole-burning (UV-UV HB) spectroscopy, whereas the vibrational spectra for each individual species are observed by infrared-ultraviolet double resonance (IR-UV DR) spectroscopy. The obained results are analyzed by first principles electronic structure calculations. We discuss the conformations of the host molecules, the structures of the complexes, and key interactions forming the specific complexes.
Keywords: supersonic jet; laser spectroscopy; host-guest complex; crown ether; calixarene supersonic jet; laser spectroscopy; host-guest complex; crown ether; calixarene
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Kusaka, R.; Inokuchi, Y.; Xantheas, S.S.; Ebata, T. Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods. Sensors 2010, 10, 3519-3548.

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