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Issue 42, 2006
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Theoretical study of photoacidity of HCN: the effect of complexation with water

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Abstract

The character of the hydrogen bonding and the excited state proton transfer (ESPT) in the model system HCN⋯H2O is investigated. The PES of the two lowest excited states of the H2O⋯HCN complex was calculated using the CASPT2 method. The nonadiabatic coupling of the two states of the (π → π*) and (π → σ*) character is responsible for the excited state proton/hydrogen transfer. Compared to the ground state, the barrier for this process is significantly smaller. An increased number of water molecules in the complex with cyclic hydrogen-bonded network causes a large blue shift of the state of the (π → σ*) character. The question of the dissociation of the complex in its excited state is also addressed.

Graphical abstract: Theoretical study of photoacidity of HCN: the effect of complexation with water

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Article information


Submitted
13 Jul 2006
Accepted
15 Sep 2006
First published
26 Sep 2006

Phys. Chem. Chem. Phys., 2006,8, 4866-4873
Article type
Paper

Theoretical study of photoacidity of HCN: the effect of complexation with water

E. Muchová, V. Špirko, P. Hobza and D. Nachtigallová, Phys. Chem. Chem. Phys., 2006, 8, 4866
DOI: 10.1039/B610001E

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