Density functional theory , hydrogen structure calculations

The crystal structures of raer-[lr(en)(enl I )C13]C1 1120 and mer-[Ir(en)(en )Cl3] show that the coordination geometry of Ir is almost identical in the two complexes, with the only difference being in the conformation of the unidentate en and enH+ groups.122 Density functional theory and ab initio calculations have been performed on the two complexes and the calculated confirmations agree well with the X-ray diffraction values.123 The enH+ ligand is stabilized via intramolecular N—H - - Cl hydrogen bonds. 

Gridnev and Terada calculated the optimized structure of the complex derived from phosphoric acid and N-acyl imine [14], wherein the hydrogen-bond complex was observed by density functional theory (DFT) calculations. 

Density functional theory is used for band structure calculations of hydrogen storage materials. This method has been applied to a variety of hydrides such as ABs [77-79], AB [77], transition metals [53, 80], Laves phases [81], and complex hydrides [82[. Theoretical investigation is not only useful for the prediction of the heat of formation but it could also assess the elastic and mechanical properties of these materials, properties which are usually difficult to measure in the case of hydrides [78[. 

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