Determination of the Temperature Dependence of the H--D Spin--Spin Coupling Constant and the Isotope Effect on the Proton Chemical Shift for the Compressed Dihydride Complex [Cp★Ir(P- P)H].

Complex [Cp*lr(dmpm)H] (dmpm = bis(dimethylphosphino)methane) has been reported to display temperature-dependent spin-spin coupling constant (1 ) and isotope effect on the H NMR chemical shift (Δ&delta). A combined electronic structure density functional theory + quantum nuclear dynamics study is us...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 127; no. 15; pp. 5632 - 5641
Main Authors:	Gelabert, Ricard, Moreno, Miquel, Liuch, José M., Liedos, Agusti, Heinekey, D. Michael
Format:	Article
Published:	American Chemical Society 4/20/2005
Subjects:	Particles (Nuclear physics) Electronic structure Density functionals Potential energy surfaces Quantum chemistry Line geometry
Online Access:	View this record in EBSCOhost