133 research outputs found

    ELECTRONIC SPECTRA OF CALIX[n]ARENE AND ITS VAN DER WAALS CLUSTERS IN SUPERSONIC JETS

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    T. Ebata, Y. Hodono, T. Ito and Y. Inokuchi, J. Chem. Phys. 126, 141101 (2007).Author Institution: Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, 739-8526, JapanElectronic structure and encapsulation of neutral guest molecules have been studied for Calix[4]arene (C4A)} and Calix[5]arene (C5A) in supersonic jets. By the measurements of UV-UV hole burning and IR-UV double resonance spectra, it was found that C4A has a single isomer with C4_4 symmetry, while C5A has at least two isomers; one isomer has C5_5 symmetry while the other isomer has the structure in which one of the phenol is inverted. The ability of the encapsulation has been studied by using rare gas, nitrogen, and methane as guest molecules. The electronic spectra suggest that the first guest molecule is encapsulated inside the cavity while the next molecules are bound outside

    ENCAPSULATION OF WATER MOLECULES BY DIBENZO-18-CROWN-6-ETHER IN A SUPERSONIC JET

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    R. Kusaka, Y. Inokuchi, and T. Ebata, Phys. Chem. Chem. Phys. 9, 4452 (2007).Author Institution: Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima, 739-8526, JapanUV and IR spectra of jet-cooled Dibenzo-18-crown-6-ether (DB18C6) and DB18C6-(H2_2O)n_n are observed by laser induced fluorescence (LIF), UV-UV hole-burning and IR-UV double resonance spectroscopy }. The LIF spectrum exhibited complicated vibronic structure in the region of 35500-36800 cm1^{-1}. The UV-UV hole-burning and IR-UV double resonance spectra suggest the existence of two conformers for DB18C6; one is "boat-type" structure having C2v_2v symmetry, and the other is "chair-type" structure having Ci_i symmetry. For the hydrated clusters, we assigned most of them to the "boat-type" DB18C6-(H2_2O)n=14_{n=1-4}. Details of the encapsulation structure in DB18C6-(H2_2O)n=14_{n=1-4} will be discussed by the comparison of the observed IR spectra with those obtained by quantum chemical calculation
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