The neutron diffraction structure of [Ir4(IMe)8H10]2+ polyhydride cluster: Testing the computational hydride positional assignments

Publication date: 1 November 2017 Source:Journal of Organometallic Chemistry, Volumes 849–850 Author(s): Liam S. Sharninghausen, Brandon Q. Mercado, Christina Hoffmann, Xiaoping Wang, Jesus Campos, Robert H. Crabtree, David Balcells The hydride positions not being located in our prior X-ray single crystal studies of [Ir6(IMe)8(CO)2H14]2+, [Ir4(IMe)7(CO)H10]2+ and [Ir4(IMe)8H9]3+ (IMe = 1,3-dimethylimidazol-2-ylidene) a computational approach was adopted. Our computational positional assignments have now been tested by a single crystal neutron diffraction study of the closely related [Ir4(IMe)8H10]2+ cluster. The prior theoretical and subsequent experimental positions are in close agreement, validating the computational method, at least in this case. Graphical abstract

Source: Journal of Organometallic Chemistry - October 10, 2017 Category: Chemistry Source Type: research