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Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods
Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-hiroshima, 739-8526, Japan
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; in revised form: 20 February 2010 / Accepted: 8 March 2010 / Published: 8 April 2010
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 calixarene (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
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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.
Kusaka R, Inokuchi Y, Xantheas SS, Ebata T. Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods. Sensors. 2010; 10(4):3519-3548.
Kusaka, Ryoji; Inokuchi, Yoshiya; Xantheas, Sotiris S.; Ebata, Takayuki. 2010. "Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods." Sensors 10, no. 4: 3519-3548.