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2. Solvation and structure of LiAlH4 in ethereal solvents

Author

Bikiel, Damian E., Salvo, Florencia Di, Lebrero, Mariano C. Gonzalez, Doctorovich, Fabio, and Estrin, Dario A.

Subjects
Quantum theory -- Research, Aluminum compounds -- Chemical properties, Lithium compounds -- Chemical properties, Chemistry
Abstract

A combination of theoretical and experimental techniques is employed to investigate the structure of LiAIH4 in ethereal solutions. Hybrid quantum-classical (Quantum Mechanical-Classical Mechanical) simulations are conducted to compute the IR spectra of associated and dissociated LiAIH4 species and the free-energy profile for the dissociation process in solution.

Published
2005

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