2007
DOI: 10.1016/j.molstruc.2007.03.040
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Specific and non-specific influence of the environment on dihydrogen bonding and proton transfer to [RuH2{P(CH2CH2PPh2)3}]

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Cited by 33 publications
(44 citation statements)
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“…The complete DFT study with all the transition states localized shows comparable energies for hydrogen bonding and protonation and, thus, great competition between non-classical and classical sites of coordination: Ru, H(Ru), N(py). As proton acceptors, hydrides offer a relatively non-encumbered site for protonation, where the proton accepting orbital σ MH (mainly resembled by the spherically symmetrical 1s orbital of the H atom 36 ) is less affected by angular limitations for best interaction with the proton donor. Many examples of protonation of hydride positions by strong acids are known yielding a dihydrogen complex as the kinetically controlled protonation product, even when the classical di-or polyhydride product is thermodynamically favored.…”
Section: Methodsmentioning
confidence: 99%
“…The complete DFT study with all the transition states localized shows comparable energies for hydrogen bonding and protonation and, thus, great competition between non-classical and classical sites of coordination: Ru, H(Ru), N(py). As proton acceptors, hydrides offer a relatively non-encumbered site for protonation, where the proton accepting orbital σ MH (mainly resembled by the spherically symmetrical 1s orbital of the H atom 36 ) is less affected by angular limitations for best interaction with the proton donor. Many examples of protonation of hydride positions by strong acids are known yielding a dihydrogen complex as the kinetically controlled protonation product, even when the classical di-or polyhydride product is thermodynamically favored.…”
Section: Methodsmentioning
confidence: 99%
“…A few studies have reported the cooperativity in systems where one of the interactions corresponds to DHB. 15,16 Thus, to the best of our knowledge, no previous study has addressed the cooperativity in DHBs alone.…”
Section: Introductionmentioning
confidence: 99%
“…[47] Contrary to the behaviour in [D 8 ]THF, the 31 P{ 1 H} NMR signal in CD 2 Cl 2 is a singlet at all temperatures, consistent with a greater extent of dissociation of the ion pair in this solvent, which is expected to better solvate the BF 4 À ion through the establishment of F 3 B À F···H À CHCl 2 hydrogen bonds [20,48] (see also the computational work on 2·BF 4 ···solvent and 3·BF 4 ···solvent, described above). This leads to faster intermolecular anion exchange and consequently loss of P-F coupling.…”
Section: A C H T U N G T R E N N U N G (Fsbf 5 )(No)a C H T U N G T Rmentioning
confidence: 74%
“…[17,18] The solvent polarity effect on the proton-transfer thermodynamics and energy barrier has been shown for the protonation of [Ru(CO)(Cp)H-A C H T U N G T R E N N U N G (PCy 3 )] [19] and [RuH 2 A C H T U N G T R E N N U N G (PP 3 )] [20] [PP 3 =P(CH 2 CH 2 PPh 2 ) 3 ]. For the latter system, the ability of the hydrogen-bond-donating solvent to interfere with the formation of hydrogen bonds in the [ …”
Section: H 3 S 4 ]mentioning
confidence: 99%
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