Dissociative addition of water to a main group 13 metal cluster: computational study of the reaction of gallium dimer with H2O

The Journal of Physical Chemistry. a
Jerzy Moc

Abstract

We have investigated the lowest triplet and singlet potential energy surfaces (PESs) for the reaction of Ga(2) dimer with water. Under thermal conditions, we predict formation of the triplet ground state addition complex Ga(2)···OH(2)((3)B(1)) involving Ga···O···Ga bridge interaction. At the coupled cluster CCSD(T)/AE (CCSD(T)/ECP) computational levels, Ga(2)···OH(2)((3)B(1)) is bound by 5.5 (5.7) kcal/mol with respect to the ground state reactants Ga(2)((3)Π(u)) + H(2)O. Identification of the addition complex is in agreement with the experimental evidence from matrix isolation infrared (IR) spectroscopy reported recently by Macrae and Downs. The located minimum energy crossing points (MECPs) between the triplet and singlet energy surfaces on the entrance channel of Ga(2) + H(2)O are not expected to be energetically accessible under the matrix conditions, consistent with the lack of occurrence of Ga(2) insertion into the O-H bond under such conditions. The computed energies and harmonic and anharmonic vibrational frequencies for the triplet and singlet Ga(2)(H)(OH) insertion isomers indicate the singlet double-bridged Ga(μ-H)(μ-OH)Ga isomer to be the most stable and support the experimental IR identification of this species. Th...Continue Reading

References

Apr 19, 2002·Journal of the American Chemical Society·Hans-Jörg HimmelPluton Pullumbi
Jan 24, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Giuseppe Lanza, Camilla Minichino
May 22, 2009·The Journal of Physical Chemistry. a·Constantinos D Zeinalipour-Yazdi, Rutger A van Santen
Apr 15, 2010·The Journal of Physical Chemistry. a·Arthur C ReberA W Castleman
Jul 5, 2011·The Journal of Chemical Physics·Satoshi OhmuraPriya Vashishta
Aug 3, 2011·The Journal of Chemical Physics·Nedko DrebovReinhart Ahlrichs

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