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Issue 14, 2011
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Entropy-driven rearrangement of the water network at the hydrated amide group of the trans-formanilide–water cluster in the gas phase

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Abstract

Photoionization-induced rearrangement of the water network in the trans-formanilide 1 ∶ 4 cluster, FA–(H2O)4, has been investigated by using IR-photodissociation spectroscopy and quantum chemical calculations. The IR spectrum of FA–(H2O)4 in the S0 state shows that the observed cluster has a cyclic hydrogen-bonded structure where the CO group and the NH group of FA are bridged with four water molecules, consistent with the reported structure [E. G. Robertson, Chem. Phys. Lett., 2000, 325, 299]. However, the corresponding cyclic hydrogen-bonded structure in the D0 state of [FA–(H2O)4]+ is a minor product arising from photoionization via the S1–S0 origin of FA–(H2O)4. The dominant product has an extended H-bonded structure, where the intermolecular hydrogen bond between the hydrogen of the OH group of a water molecule and the CO group is dissociated. This is the first observation of a photoionization-induced rearrangement of the water network in [FA–(H2O)4]+. Through DFT calculations, we conclude that the rearrangement occurs due to entropic effects.

Graphical abstract: Entropy-driven rearrangement of the water network at the hydrated amide group of the trans-formanilide–water cluster in the gas phase

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Article information


Submitted
10 Dec 2010
Accepted
14 Feb 2011
First published
03 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 6411-6415
Article type
Communication

Entropy-driven rearrangement of the water network at the hydrated amide group of the trans-formanilide–water cluster in the gas phase

K. Sakota, Y. Shimazaki and H. Sekiya, Phys. Chem. Chem. Phys., 2011, 13, 6411
DOI: 10.1039/C0CP02836C

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