Chakraborty, Arindam ; Giri, Santanab ; Chattaraj, Pratim Kumar (2011) Analyzing the efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials Structural Chemistry, 22 (4). pp. 823-837. ISSN 1040-0400
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Official URL: http://www.springerlink.com/content/g43g101101qm5n...
Related URL: http://dx.doi.org/10.1007/s11224-011-9754-7
Abstract
Hydrogen trapping ability of various metal-ethylene complexes has been studied at the B3LYP and MP2 levels of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic structure principles provide important insights into the associated interactions. There exist two distinct classes of bonding patterns, viz., a Kubas type interaction between the metal and the H2 molecule behaving as a η2-ligand and an electrostatic interaction between the metal and the atomic hydrogens.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer. |
| Keywords: | Conceptual DFT; Hydrogen Storage; Metal Complexes; Minimum Electrophilicity Principle |
| ID Code: | 71154 |
| Deposited On: | 24 Nov 2011 09:24 |
| Last Modified: | 24 Nov 2011 09:24 |
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