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ID 38062
file
creator
Kokubu, Satoshi
Kusaka, Ryoji
NDC
Chemistry
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.
description
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
journal title
Physical Chemistry Chemical Physics
volume
Volume 12
issue
Issue 14
start page
3559
end page
3565
date of issued
2010-02-25
publisher
Royal Society of Chemistry
issn
1463-9076
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) the Owner Societies 2010
relation is version of URL
http://dx.doi.org/10.1039/B924822F
department
Graduate School of Science