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

Physical Chemistry Chemical Physics Volume 12 Issue 14 Page 3559-3565 published_at 2010-02-25
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Title ( eng )
Laser spectroscopic study on (dibenzo-24-crown-8-ether) -water and -methanol complexes in supersonic jets
Creator
Kokubu Satoshi
Kusaka Ryoji
Source Title
Physical Chemistry Chemical Physics
Volume 12
Issue 14
Start Page 3559
End Page 3565
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 the jet-cooled condition, 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 double resonance spectroscopy; one is the “OH---π” H-bonded isomer, characteristic of methanol with one OH group, and the other is the “OH---O” H-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.
Descriptions
This is a postprint of an article published by Royal Society of Chemistry in Physical Chemistry Chemical Physics, 2010, available online: http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b924822f#!divAbstract
NDC
Chemistry [ 430 ]
Language
eng
Resource Type journal article
Publisher
Royal Society of Chemistry
Date of Issued 2010-02-25
Rights
Copyright (c) the Owner Societies 2010
Publish Type Author’s Original
Access Rights open access
Source Identifier
[ISSN] 1463-9076
[DOI] 10.1039/B924822F
[DOI] http://dx.doi.org/10.1039/B924822F isVersionOf