Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface
Literature Information
David C. Clary
We performed a quasiclassical trajectory dynamics study on a model analytical 21-dimensional (7 active atoms) potential energy surface (PES) to examine in detail the mechanism of the hydrogen absorption in a simple (NaAlH4)2Ti model system. The reaction involves a capture of H2 by the Ti centre and formation of the (η2-H2)Ti(NaAlH3)2 coordination complex containing the side-on bonded dihydrogen ligand. The calculated rate constant corresponds to a very fast capture of H2 by the Ti coordination sphere without a demonstrable barrier. This implies that this step is not the rate-determining step in the complex multi-step process of the NaAlH4 recovery. The model analytical PES captures the essence of this reaction well and the corresponding energy contours compare favourably to those based on the all-atom hybrid density functional theory calculations.
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,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
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