Structures and Encapsulation Motifs of Functional Molecules probed by Laser Spectroscopic and Theoretical methods
We report laser spectroscopic 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) , massselected resonance enhanced multiphoton ionization (REMPI) and ultraviolet-ultraviolet holeburning (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 various structures of the complexes and the key interactions that result in the complexation as well as the effect of the host conformation in the resulting complexation mechanism.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 982001
- Report Number(s):
- PNNL-SA-70608; KC0301020; TRN: US201012%%1436
- Journal Information:
- Sensors, 10(4):3519-3548, Vol. 10, Issue 4
- Country of Publication:
- United States
- Language:
- English
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