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Issue 14, 2010
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Laser spectroscopic study on (dibenzo-24-crown-8-ether)–water and –methanol complexes in supersonic jets

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Abstract

The conformation and complex formation with guest molecules have been investigated for jet-cooled dibenzo-24-crown-8-ether (DB24C8) by laser induced fluorescence (LIF), UV-UV hole-burning (UV-UV HB), and IR-UV double-resonance (IR-UV DR) spectroscopy. The results are compared with the results of dibenzo-18-crown-6-ether (DB18C6) and analyzed by density functional theory (DFT) calculations at the B3LYP/6-31+G* level. Five conformers are identified for DB24C8 under jet-cooled conditions, and the structure of the major isomer is determined to be a boat form, similar to the case of DB18C6. Two molecules (water and methanol) are investigated as the guest species for the encapsulation experiment. DB24C8 hardly encapsulates a water molecule, different from the case of DB18C6 in which a water molecule is efficiently captured. However, it is likely that larger (water)n clusters can be captured in the DB24C8 cavity. The different feature in the complex formation between DB24C8 and DB24C8 with the water molecules are attributed to a larger cavity size of DB24C8 than that of DB18C6. For methanol, two kinds of DB18C6–(methanol)1 isomers are identified by IR-UV DR spectroscopy; one is the “OH⋯π” H-bonded isomer, characteristic of methanol with one OH group, and the other is the “OHOH-bonded ones. These results indicate the multiple H-bond formation to the oxygen atoms of the ether ring may play an important role in the complexes of DB24C8 or DB18C6 with water.

Graphical abstract: Laser spectroscopic study on (dibenzo-24-crown-8-ether)–water and –methanol complexes in supersonic jets

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Article information


Submitted
25 Nov 2009
Accepted
10 Feb 2010
First published
25 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 3559-3565
Article type
Paper

Laser spectroscopic study on (dibenzo-24-crown-8-ether)–water and –methanol complexes in supersonic jets

S. Kokubu, R. Kusaka, Y. Inokuchi, T. Haino and T. Ebata, Phys. Chem. Chem. Phys., 2010, 12, 3559
DOI: 10.1039/B924822F

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