NDLI: Geometric and Electronic Structures of Dibenzo-15-Crown-5 Complexes with Alkali Metal Ions Studied by UV Photodissociation and UV-UV Hole-Burning Spectroscopy.

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Geometric and Electronic Structures of Dibenzo-15-Crown-5 Complexes with Alkali Metal Ions Studied by UV Photodissociation and UV-UV Hole-Burning Spectroscopy.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Inokuchi, Yoshiya Kida, Motoki Ebata, Takayuki
Description	Author Affiliation: Inokuchi Y ( Department of Chemistry, Graduate School of Science, Hiroshima University , Higashi-Hiroshima, Hiroshima 739-8526, Japan.); Kida M ( Department of Chemistry, Graduate School of Science, Hiroshima University , Higashi-Hiroshima, Hiroshima 739-8526, Japan.); Ebata T ( Department of Chemistry, Graduate School of Science, Hiroshima University , Higashi-Hiroshima, Hiroshima 739-8526, Japan.)
Abstract	We measure UV photodissociation (UVPD) and UV-UV hole-burning (HB) spectra of dibenzo-15-crown-5 (DB15C5) complexes with alkali metal ions, M ·DB15C5 (M = Li, Na, K, Rb, and Cs), under cold (â ¼10 K) conditions in the gas phase. The UV-UV HB spectra of the M ·DB15C5 (M = K, Rb, and Cs) complexes indicate that there is one dominant conformation for each complex except the Na ·DB15C5 complex, which has two conformers with a comparable abundance ratio. It was previously reported that the M ·(benzo-15-crown-5) (M ·B15C5, M = K, Rb, and Cs) complexes each have three conformers. Thus, the attachment of one additional benzene ring to the crown cavity of benzo-15-crown-5 reduces conformational flexibility, giving one dominant conformation for the M ·DB15C5 (M = K, Rb, and Cs) complexes. In the UVPD spectra of the K ·DB15C5, Rb ·DB15C5, and Cs ·DB15C5 complexes, the S -S and S -S transitions are observed independently at different positions with different vibronic structures. The spectral features are substantially different from those of the K ·(dibenzo-18-crown-6) (K ·DB18C6) complex, which belongs to the C point group and exhibits exciton splitting with an interval of 2.7 cm . The experimental and theoretical results suggest that in the M ·DB15C5 complexes the two benzene rings are not symmetrically equivalent with each other and the S -S and S -S electronic excitations are almost localized in one of the benzene rings. The electronic interaction energy between the two benzene chromophores is compared between the K ·DB15C5 and K ·DB18C6 complexes by quantum chemical calculations. The interaction energy of the K ·DB15C5 complex is estimated to be less than half of that of the K ·DB18C6 complex (â ¼30 cm ) due to less suitable relative angles between the transition dipole moments of the two benzene chromophores in K ·DB15C5.
ISSN	10895639
Issue Number	5
Journal	The Journal of Physical Chemistry A
Volume Number	121
e-ISSN	15205215
Language	English
Publisher	American Chemical Society (United States)
Publisher Date	2017-02-09
Publisher Place	United States
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physical chemistry
Content Type	Text
Resource Type	Article
Subject	Medicine Physical and Theoretical Chemistry

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