The Dimerization of TiH4
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The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).
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The Department of Chemistry was founded in 1880.
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1880-present
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- College of Liberal Arts and Sciences (parent college)
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Abstract
Ab initio electronic structure calculations using a triple-' plus polarization basis set, second-order perturbation theory, and coupled cluster theory show the dimerization of Ti& to be kinetically and thermodynamically very favorable. Six minima have been found on the potential energy surface of ThH8 : two with double hydrogen bridges and four with triple hydrogen bridges. This potential energy surface is very flat suggesting rapid interconversion between these isomers is possible. The large thermodynamic driving force for dimerization (up to -46.1 kcal/mol on the classical surface) is attributed to both electrostatic effects and the electron deficiency of titanium.
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Reprinted (adapted) with permission from Journal of the American Chemical Society 117 (1995): 7195, doi:10.1021/ja00132a020. Copyright 1995 American Chemical Society