Factors Affecting the Strength of N-H.cntdot..cntdot..cntdot.H-Ir Hydrogen Bonds

Peris, Eduardo; Lee, Jesse C.; Rambo, Joe R.; Eisenstein, Odile; Crabtree, Robert H.

doi:10.1021/ja00117a017

Cited by 248 publications

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“…7,8 In order to investigate whether dihydrogen bonding occurred in the platinum compounds the P-M-P angle has a large influence on the partial charge of the hydride. They calculated that when the P-M-P angle increases from 80° to 100°, the charge on the hydride decreases from -0.51 to -0.27.…”

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confidence: 99%

Heterolytic activation of dihydrogen by platinum and palladium complexes

et al. 2013

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Compounds Pt2a-d are potential candidates for dihydrogen bonding because they possess a protonated pyridyl moiety (hydrogen bond donor) and a metal hydride (hydrogen bond acceptor) in close proximity. The presence of a dihydrogen interaction has been characterized in the solid state by X-ray crystallography 1 and neutron diffraction, 2,3,4 and in solution by NMR and IR spectroscopy. 5 Normally, the infrared spectra of hydrogen bonded systemsshows that the metal-hydride and the NH or OH vibration bands broaden and shift to lower frequencies compared to compounds in which no hydrogen bonding occurs. 6 The 1 H NMR spectrum usually displays low field shifts for the X-H resonance (X= O or N), low minimumT 1 values and sometimes even hydride-proton couplings. 7,8In order to investigate whether dihydrogen bonding occurred in the platinum compounds

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confidence: 99%

Heterolytic activation of dihydrogen by platinum and palladium complexes

et al. 2013

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“…The large ∆δ chemical shift difference (2.43 ppm) for the NMe 2 ϪCo unit is strongly indicative of interactions akin to those found in 4a and 5a. Some interesting features of the 1 H-NMR spectrum of 5c arise from the presence of the F atom: (i) the signal of the NH ϩ proton is located at δ ϭ 11 and shows a sizable J HϪF coupling constant (89 Hz); [10] (ii) the highfield resonating methyl group of the NMe 2 unit directly coordinated to the cobalt centre displays a 4 J HϪF coupling (6.90 Hz); (iii) the two methyl groups of the non-coordinated NMe 2 unit display a 4 J HϪF coupling (ഠ 4.1 Hz), proving the existence of bonding interactions between NϪH and FϪCo.…”

Section: Reaction With Hf (Synthesis Of 5c)mentioning

confidence: 99%

“…On the other hand, for the other compounds, ∆δ is equal to or larger than 2.0 ppm, which can be taken as strong evidence that the conformation of the five-membered chelate is maintained in solution. Since this conformation is thermodynamically not the most stable, one may infer from these results that the strength of the intramolecular hydrogen bond [10] is sufficient to prevent a conformational change of the organocobalt chelate ring, which would lead to staggered NϪMe and CoϪX bonds in solution (see Figure 7). …”

Section: Behaviour Of the Co-pincer Compounds In Solutionmentioning

confidence: 99%

Pseudotetrahedral Organocobalt(III) Compounds Containing Specific Coordination Sites for Brønsted Acids

Meneghetti¹,

Grellier²,

Pfeffer³

et al. 2000

Eur. J. Inorg. Chem.

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“…Through the X-rays diffraction analysis, the Crabtree's research group 6 has shown that DHB complexes are formed by proton donors (H +δ ) and hydride compounds (H -δ ) [7][8] . On the other hand, by considering the formation of the N-H +δ ···H -δ -Y DHB complex, where normally N is an electronegative group and Y is a alkali metal (AM) or alkali earth metals (AEM) [9][10][11][12][13][14] , some theoretical investigations documented by Grabowski 15 has revealed the existence of H +δ ···H -δ -Y DHB complexes formed by Lithium, Sodium, Magnesium, and a different proton acceptor: the methane. Furthermore, it was also verified that the F-H +δ ···H -δ -CH 3 DHB complex is formed through the interaction of the methane with hydrofluoric acid.…”

Section: Introductionmentioning

confidence: 99%

Improper Hydrogen Bonds - A Theoretical Study About the Molecular Structure of Intermolecular Systems Formed by H3c-H+δ...x and H3c+δ...h-Y With X = Cl- Or F- And Y = Cl or F

Oliveira

2009

J. Chil. Chem. Soc.

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In this work is presented a theoretical study of the molecular properties of the H 3 C-H···X and H 3 C +δ ···H-Y intermolecular systems with X = Cl -or F -and Y = Cl or F. In the H 3 C-H···X complex, it is formed a traditional hydrogen bond between the Cl -or F -anions and the hydrogen atom of the methyl. About the H 3 C +δ ···H-Y complex, it was observed an improper hydrogen bond because the carbon atom of the methyl cation function as a proton acceptor. In this insight, the capacity of methane to interact with halogen anions (Cl -or F -) and molecular acids (HCl or HF) was examined at the B3LYP/6-311++G(3df,3dp) level of calculation. Moreover, the interaction strengths of the H 3 C-H···X and H 3 C +δ ···H-Y complexes was evaluated by computing their intermolecular distances and binding energies. Finally, QTAIM calculations also were executed with the purpose to examine the intermolecular interactions through the quantification of their electronic densities (ρ) as well as by the interpretation of the Laplacian operators (∇ 2 ρ).

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Factors Affecting the Strength of N-H.cntdot..cntdot..cntdot.H-Ir Hydrogen Bonds

Cited by 248 publications

References 0 publications

Heterolytic activation of dihydrogen by platinum and palladium complexes

Heterolytic activation of dihydrogen by platinum and palladium complexes

Pseudotetrahedral Organocobalt(III) Compounds Containing Specific Coordination Sites for Brønsted Acids

Improper Hydrogen Bonds - A Theoretical Study About the Molecular Structure of Intermolecular Systems Formed by H3c-H+δ...x and H3c+δ...h-Y With X = Cl- Or F- And Y = Cl or F

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