2020
DOI: 10.1002/ejic.202000336
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Abstract: Natural bond orbital (NBO) analysis obtained from density functional theory (DFT) calculations shows that where close approaches of aromatic ring C–H bond hydrogens to transition metal centers indicate an agostic interaction might be present, the angle the ring makes with the coordination plane and the metal···Cagostic separation can determine how significant are the agostic, syndetic (π or σ‐electron density in the vicinity of the agostic carbon interacting with a metal center) and back‐donations that are pre… Show more

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Cited by 3 publications
(15 citation statements)
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“…The reported complexes include a Co(I) example containing an imino phosphane ligand that coordinates through phosphine P ( A ) and imine carbon ( B ) atoms, [11] and Rh(I) and Ni(II) complexes containing phoshine P ( A ) and pyridine ring N ( B ) atoms [12,13] . For the present study, we required a close M⋅⋅⋅C distance and the aromatic ring to be well inclined to the coordination plane which are the required features for π‐syndetic donation to be well developed [9] . Of the 3 complexes quoted above, in the X‐ray structures, the Co(I) complex [11] has the shortest M⋅⋅⋅C distance [2.161(2) Å] but the aromatic ring inclination angle was only 16° which appeared to be the reason for the poorly developed π‐syndetic donation [9] .…”
Section: Resultsmentioning
confidence: 99%
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“…The reported complexes include a Co(I) example containing an imino phosphane ligand that coordinates through phosphine P ( A ) and imine carbon ( B ) atoms, [11] and Rh(I) and Ni(II) complexes containing phoshine P ( A ) and pyridine ring N ( B ) atoms [12,13] . For the present study, we required a close M⋅⋅⋅C distance and the aromatic ring to be well inclined to the coordination plane which are the required features for π‐syndetic donation to be well developed [9] . Of the 3 complexes quoted above, in the X‐ray structures, the Co(I) complex [11] has the shortest M⋅⋅⋅C distance [2.161(2) Å] but the aromatic ring inclination angle was only 16° which appeared to be the reason for the poorly developed π‐syndetic donation [9] .…”
Section: Resultsmentioning
confidence: 99%
“…For the present study, we required a close M⋅⋅⋅C distance and the aromatic ring to be well inclined to the coordination plane which are the required features for π‐syndetic donation to be well developed [9] . Of the 3 complexes quoted above, in the X‐ray structures, the Co(I) complex [11] has the shortest M⋅⋅⋅C distance [2.161(2) Å] but the aromatic ring inclination angle was only 16° which appeared to be the reason for the poorly developed π‐syndetic donation [9] . For the other complexes, the X‐ray structure of the Rh complex [12] showed that M⋅⋅⋅C distance is quite long at 2.3750(15) Å and the aromatic ring inclination angle is 32° whereas for the Ni complex [13] the M⋅⋅⋅C distance is a little shorter at 2.355(8) Å and the aromatic ring inclination angle is not much different at 29.3°.…”
Section: Resultsmentioning
confidence: 99%
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