Theoretical analysis of hydrogen bonding in catechol-n(H2O) clusters (n=0...3)
Por:
Gomez-Zaleta, B, Gomez-Balderas, R, Hernandez-Trujillo, J
Publicada:
1 ene 2010
Resumen:
The electronic structure and hydrogen bonding of the stable isomers of catechol and its complexes with one to three water molecules is studied by means of theoretical methods. A conformational analysis based on a simulated annealing search on the potential energy surface of each complex was carried out previous to the quantum chemical energy minimization. Twenty three stable conformers were found including some involving a pi-interaction between the catechol moiety and a water molecule. The topological properties of the electron density reveal the presence of an intramolecular hydrogen bond only in the case of one complex with three water molecules. The infrared spectra of these molecules were computed and compared to available experimental results. An alternative assignment of the experimental vibrational spectrum within the range 3340-3750 cm(-1) of the catechol-3(H2O) complex (M. Gerhards, C. Unterberg, and K. Kleinermanns, Phys. Chem. Chem. Phys. 2000, 2, p. 5538) is proposed. The
Filiaciones:
Gomez-Zaleta, B:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City 04510, DF, Mexico
UNAM, Lab Fisicoquim Analit, Unidad Invest Multidisciplinaria, Fac Estudios Super Cuautitlan, Cuautitlan 54700, Mexico
Gomez-Balderas, R:
UNAM, Lab Fisicoquim Analit, Unidad Invest Multidisciplinaria, Fac Estudios Super Cuautitlan, Cuautitlan 54700, Mexico
Hernandez-Trujillo, J:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Fis & Quim Teor, Mexico City 04510, DF, Mexico
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