E-mail

E-mail a Wiley Online Library Link

Cover Image, Volume 35, Issue 12 Journal of Computational Chemistry 35

Version of Record online: 2 APR 2014 | DOI: 10.1002/jcc.23601

Thumbnail image of graphical abstract

Density functional theory calculations are performed to construct the potential energy surface for the H2 release from ammonia-borane, with a novel bifunctional cationic ruthenium catalyst (1) based on the sterically bulky α-diketiminato ligand. On page 891 (DOI: 10.1002/jcc.23534), Sateesh Bandaru et al. accurately model the dehydrogenation step (rate-limiting), considering a selection of explicit protic solvent molecules, with the goal of lowering energy barriers for the H-H recombination. They find that tertiary (3°) alcohols are most suitable for enhancing the reaction rate.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf

Required = Required Field

SEARCH