The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study

Dalton Transactions : an International Journal of Inorganic Chemistry
Claire V J SkipperNikolas Kaltsoyannis

Abstract

The Cr(II) binding sites of an experimentally realised hydrazine linked hydrogen storage material have been studied computationally using density functional theory. Both the experimentally determined rise in H(2) binding enthalpy upon alteration of the ancillary ligand from bis[(trimethylsilyl)methyl] to hydride, and the number of H(2) molecules per Cr centre, are reproduced reasonably well. Comparison with analogous Ti(II), V(II) and Mn(II) systems suggests that future experiments should focus on the earliest 3d metals, and also suggests that 5 and 7 wt% H(2) storage may be possible for V(II) and Ti(II) respectively. Alteration of the metal does not have a large effect on the M-H(2) interaction energy, while alteration of the ancillary ligand bound to the metal centre, from bis[(trimethylsilyl)methyl] or hydride to two hydride ligands, THF and only hydrazine based ligands, indicates that ancillary ligands that are poor π-acceptors give stronger M-H(2) interactions. Good evidence is found that the M-H(2) interaction is Kubas type. Orbitals showing σ-donation from H(2) to the metal and π-back-donation from the metal to the dihydrogen are identified, and atoms-in-molecules analysis indicates that the electron density at the bond ...Continue Reading

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Nov 17, 2010·Journal of the American Chemical Society·Claire V J SkipperNikolas Kaltsoyannis
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Jan 13, 2012·Chemistry : a European Journal·Claire V J SkipperNikolas Kaltsoyannis

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Citations

Mar 15, 2016·Chemical Reviews·Robert H Crabtree
Nov 23, 2013·The Journal of Physical Chemistry. a·Qianku HuJulong He
Mar 15, 2015·Physical Chemistry Chemical Physics : PCCP·Leah MorrisDavid M Antonelli
Jul 27, 2018·Chemistry, an Asian Journal·Xiuqin LiGuoxiu Wang
Oct 9, 2019·Chemical Communications : Chem Comm·Hector PratsFrancesc Illas
Jun 30, 2019·Materials·Etienne RivardKarim Zaghib
Mar 27, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·James J HalesNikolas Kaltsoyannis
Nov 9, 2019·Physical Chemistry Chemical Physics : PCCP·R Varunaa, P Ravindran
Sep 16, 2017·ACS Nano·Anja FörsterDavid Tománek

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