Matrix infrared spectra and density functional calculations of transition metal hydrides and dihydrogen complexes

2004 ◽  
Vol 33 (2) ◽  
pp. 123 ◽  
Author(s):  
Lester Andrews
Keyword(s):  
Transition Metal ◽  
Infrared Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Hydrides ◽  
Transition Metal Hydrides ◽  
Dihydrogen Complexes

Understanding the Formation Energy of Transition Metal Hydrides

2002 ◽  
Vol 730 ◽  
Author(s):  
Huw J. Smithson ◽  
Dane Morgan ◽  
Anton Van der Ven ◽  
Chris Marianetti ◽  
Ashley Pedith ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Formation Energy ◽  
Metal Hydrides ◽  
Functional Theory ◽  
Hydride Formation ◽  
Transition Metal Hydrides ◽  
Inverse Stability ◽  
Host Metal ◽  
The Stability

AbstractA detailed analysis of the formation energies of transition metal hydrides is presented. The hydriding energies are computed for various crystal structures using Density Functional Theory. The process of hydride formation is broken down into three consecutive, hypothetical reactions in order to analyse the different energy contributions, and explain the observed trends. We find that the stability of the host metal is very significant in determining the formation energy, thereby providing a more fundamental justification for Miedema's “law of inverse stability” [1] (the more stable the metal, the less stable the hydride). The conversion of the host metal to the structure formed by the metal ions in the hydride (fcc in most cases) is only significant for metals with a strong bcc preference such as V and Cr - this lowers the driving force for hydride formation. The final contribution is the chemical bonding between the hydrogen and the metal. This is the only contribution that is negative, and hence favourable to hydride formation. We find that it is dominated by the position of the Fermi level in the host metal.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

scholarly journals Complex transition metal hydrides: linear correlation of countercation electronegativity versus T–D bond lengths

2015 ◽  
Vol 51 (56) ◽  
pp. 11248-11251 ◽  
Author(s):  
T. D. Humphries ◽  
D. A. Sheppard ◽  
C. E. Buckley
Keyword(s):  
Transition Metal ◽  
Bond Length ◽  
Linear Correlation ◽  
Metal Hydrides ◽  
Bond Lengths ◽  
Transition Metal Hydrides ◽  
Complex Hydrides

For homoleptic 18-electron complex hydrides, an inverse linear correlation has been established between the T–deuterium bond length and the average electronegativity of the metal countercations.

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