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• W2011492923 abstract "The presence of an intramolecular XH···HM interaction between the imine proton donor and the terminal hydride in H(μ-H)Os3(CO)10(HNCPh2) has been investigated by X-ray analysis, NMR and IR spectroscopy and theoretical calculations. The localization of the hydrogen atoms in the crystal structure yielded a H···H distance of 1.79(6) Å for this “unconventional” H···H interaction; theoretical calculations suggested an H···H distance of 1.89 Å in the solid state. A NMR determination of the interproton distance, obtained from the isolation of the selective H,H dipolar contribution to the hydride relaxation time, afforded a value of 2.00 ± 0.05 Å. The difference between NMR and solid state determinations may be explained on the basis of the occurrence, in solution, of a large amplitude oscillatory motion of the imine ligand along the N−Os coordination axis. Further evidence of the presence of the favorable N−H···H−M intramolecular hydrogen bond interaction has been obtained from the red shift of the ν(N−H) stretching in H(μ-H)Os3(CO)10(HNCPh2) with respect to that of the related Os3(CO)11(HNCPh2) compound. DFT(B3LYP) calculations gave results in agreement with the experimental findings and allowed further insight into the nature of the N−H···H−M dihydrogen bond, pinpointing the electrostatic nature of this interaction and the role of the high polarizability of the Os−H bond." @default.
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• W2011492923 date "2001-12-04" @default.
• W2011492923 modified "2023-10-18" @default.
• W2011492923 title "Structural and Spectroscopic Study of the Dihydrogen Bond in an Imine Triosmium Complex" @default.
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• W2011492923 doi "https://doi.org/10.1021/om010650r" @default.
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