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Santanab Giri

Publications and source records attributed to Santanab Giri.

4 recordsLinked to original sources
arXiv2010

Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) Complexes as Effective Hydrogen Storage Materials

Hydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level 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.

physics.atm-clus↗
arXiv2010

Electrophilicity Equalization Principle

A new electronic structure principle, viz., the principle of electrophilicity equalization is proposed. An analytical justification as well as a numerical support for the same is provided.

physics.chem-ph↗
arXiv2007

Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom

In this communication we analyze the stability, reactivity and possible aromatic behavior of two recently reported clusters (Reveles J. U.; Khanna S. N.; Roach P. J.; Castleman A. W. jr. Proc. Natl. Acad. Sci, 2006, 103, 18405), viz., Al7C- and Al7O- in the light of the principles of the maximum hardness and minimum electrophilicity as well as the nucleus independent chemical shift values.

physics.atm-clus↗