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Ligand effect on the periodic properties of trivalent organolanthanide complexes: a density functional study

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Title Ligand effect on the periodic properties of trivalent organolanthanide complexes: a density functional study
 
Creator LUO, Y
SELVAM, P
KOYAMA, M
KUBO, M
MIYAMOTO, A
 
Subject axial ligand
approximation
br
cl
la
ln
lu
organolanthanide
dft
ligand effect
lanthanide contraction
hirshfeld charge
 
Description For the first time, density functional calculations on a series of organolanthanides of the type Cp(3)Ln, Cp(2)LnCl, Cp(2)LnCl(THF) and CpLnCl(2) (Ln = La, Ce, Eu, Gd, Yb and Lu; Cp = cyclopentadienyl, C5H5; THF = tetrahydrofuran, OC4H8), which showed a periodic trend and the influence of ligands on the molecular properties for a set of tailored lanthanide complexes. The replacement of the ligands by another alters the bond lengths and has irregular trends along the lanthanide series. The increase in the (Hirshfeld) charges on going from La to Lu indicates an increase in ionic character, which is in line with the chemical hardness and softness concept while Mulliken charges failed to describe the same. (C) 2004
 
Publisher ELSEVIER SCIENCE BV
 
Date 2011-07-25T15:33:51Z
2011-12-26T12:51:17Z
2011-12-27T05:37:52Z
2011-07-25T15:33:51Z
2011-12-26T12:51:17Z
2011-12-27T05:37:52Z
2004
 
Type Article
 
Identifier INORGANIC CHEMISTRY COMMUNICATIONS, 7(4), 566-568
1387-7003
http://dx.doi.org/10.1016/j.inoche.2004.02.020
http://dspace.library.iitb.ac.in/xmlui/handle/10054/6719
http://hdl.handle.net/10054/6719
 
Language en