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Cooperative effect of hydrogen-bonded chains in the environment of a π → π* chromophore

Published inThe journal of physical chemistry. A, vol. 113, no. 36, p. 9766-9771
Publication date2009
Abstract

Laser resonant two-photon ionization UV spectra provide clear evidence that the effect of increasing the length of the hydrogen-bonded chain consisting of molecules such as NH3, H2O, or CH3OH on the π → π* excitations of cis-7-hydroxyquinoline (cis-7HQ) is strongly cooperative [Thut; et al. J. Phys. Chem. A 2008, 112, 5566.] A theoretical analysis of the experimental data is provided to identify the origin of this cooperativity for four chains. The computational method to determine the changes of the electronic structure of a molecule due to interactions with its environment uses the nonempirical expression for the embedding potential [Wesolowski; Warshel J. Phys. Chem. 1993, 97, 8050.] It is concluded that the electronic coupling between the molecules at the ends of the chain, which are hydrogen-bonded to cis-7HQ, plays a crucial role in this cooperativity.

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FRADELOS, Georgios et al. Cooperative effect of hydrogen-bonded chains in the environment of a π → π* chromophore. In: The journal of physical chemistry. A, 2009, vol. 113, n° 36, p. 9766–9771. doi: 10.1021/jp906483z
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ISSN of the journal1089-5639
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