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Issue 44, 2009
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Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex

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Abstract

The structure and reactivity of p-CrOH(NH3)2 and p-CrOH(H2O)(NH3) complexes were studied using mass-resolved one-colour resonance-enhanced multi-photon ionization and laser-induced fluorescence (LIF) spectroscopy together with DFT calculations.

At the excitation energy of this work, the S1 state of p-CrOH(NH3)2 shows a sub-nanosecond lifetime, as determined by time-resolved LIF spectra, as a consequence of a hydrogen transfer process that results in NH4(NH3) as a reaction product.

Substitution of NH3 by H2O closes the reaction channel as evidenced by the absence of excited-state hydogen transfer (ESHT) reaction products, (H3O(NH3) or NH4(H2O)) and results in a dramatic effect on the S1 lifetime of the p-CrOH(H2O)(NH3) complex which rises to (12 ± 2) ns.

According to density functional theory calculations, the most stable isomer of the p-CrOH(H2O)(NH3) complex is a cyclic structure, in which H2O acts as the H acceptor of the phenolic OH group (c-OH–H2O–NH3). However, the ESHT process is energetically disallowed upon electronic excitation.

Graphical abstract: Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex

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Article information


Submitted
17 Aug 2009
Accepted
10 Sep 2009
First published
25 Sep 2009

Phys. Chem. Chem. Phys., 2009,11, 10409-10416
Article type
Paper

Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex

A. N. Oldani, J. C. Ferrero and G. A. Pino, Phys. Chem. Chem. Phys., 2009, 11, 10409
DOI: 10.1039/B916901F

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