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Title: Structure and coordinate bonding nature in hydrideboryl complexes of tungsten(IV) and tantalum(V)
Authors: Pandey, Krishna K
Issue Date: Jul-2001
Publisher: NISCAIR-CSIR, India
Abstract: Ab initio calculations at the SCF, MP2, CASSCF and CASPT2 levels of theory with basis sets using relativistic pseudopotentials have been carried out for the model complexes [Cl2 WH {B(OH)2}], endo- [Cl2TaH2{B(OH)2}]and exo- [Cl2TaH2{B(OH)2}] in order to investigate the nature and energetics of the interaction between transition metal and boryl ligand. The geometry of the [Cl2 WH {B(OH)2}] has been optimized at SCF and CASSCF level and the geometry of the tantalum complexes optimized at SCF level. The results are consistent with formation of metal -boryl complexes rather than metal-borane a-complexes. The calculated binding energies for complexes ICI2 [Cl2 WH {B(OH)2}] (-197. 13 kcal/mol at SCF,- 192.60 kcal/mol at MP2, -57.99 kcal/mol at CASSCF and -94.1 6 kcal/mol at CASPT2), endo- [Cl2TaH2{B(OH)2}]  (-189.08 kcal/mol at SCF, -168.61 kcal/mol at MP2, -49.78 kcal/mol at CASSCF and -82.12 kcal/mol at CASPT2) and exo- [Cl2TaH2{B(OH)2}] (-184.52 kcal/mol at SCF, -165.64 kcal/mol at MP2, -47.03 kcal/mol at CASSCF and -79.16 kcal/mol at CASPT2) indicate that the bonding of boryl ligand with tungsten and tantalum is substantial. The electronic structures of [Cl2WH{B(OH)2}], endo and exo isomers of [Cl2TaH2{B(OH)2 }] have been analyzed in detail on the basis of charge distributions and orbital populations.
Page(s): 720-726
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.40A(07) [July 2001]

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