Abstract:Heteronuclear BeFe(CO)4− anion complex is generated in the gas phase, which is detected by mass‐selected infrared photodissociation spectroscopy in the carbonyl stretching frequency region. The complex is characterized to have a Be−Fe bonded Be−Fe(CO)4− structure with C3v symmetry and all of the four carbonyl ligands bonded on the iron center. Quantum chemical studies indicate that the complex has a quite short Be−Fe bond. Besides one electron‐sharing σ bond, there are two additional, albeit weak, Be ← Fe(CO)4… Show more
“…On the other hand, BeFe(CO) 4 − , identified in the gas phase by mass-selected infrared photodissociation spectroscopy, shows only triple bonds, a one-electron sharing σ-bond, and two weak dative π-bonds. 28…”
mentioning
confidence: 99%
“…The Fe – Be bond length (1.915 Å) in Fe – Be is shorter than those reported for BeFe(CO) 4 − (2.02 Å, 2.03 Å and 2.06 Å, respectively, at the PBE, B3LYP, and M06-2X levels), where the Fe – Be bond in the latter is reported as a triple bond. 28 The equatorial OC–M–CO bond angle gets wider as the transition metal changes from Fe to Os. The two axial CO ligands in Fe – Be (76.3°) and Ru–Be (86.5°) are tilted towards beryllium.…”
We report the chemical bonding and reactivity of the first example of neutral 18 valence electrons transition metal complexes of beryllium, [BeM(CO)4; M = Fe – Os] in trigonal bipyramidal...
“…On the other hand, BeFe(CO) 4 − , identified in the gas phase by mass-selected infrared photodissociation spectroscopy, shows only triple bonds, a one-electron sharing σ-bond, and two weak dative π-bonds. 28…”
mentioning
confidence: 99%
“…The Fe – Be bond length (1.915 Å) in Fe – Be is shorter than those reported for BeFe(CO) 4 − (2.02 Å, 2.03 Å and 2.06 Å, respectively, at the PBE, B3LYP, and M06-2X levels), where the Fe – Be bond in the latter is reported as a triple bond. 28 The equatorial OC–M–CO bond angle gets wider as the transition metal changes from Fe to Os. The two axial CO ligands in Fe – Be (76.3°) and Ru–Be (86.5°) are tilted towards beryllium.…”
We report the chemical bonding and reactivity of the first example of neutral 18 valence electrons transition metal complexes of beryllium, [BeM(CO)4; M = Fe – Os] in trigonal bipyramidal...
“…Besides one electron-sharing s bond, there are two additional, albeit weak, Be'Fe(CO) 4 dative p bonding interactions. 8 Besides metal-metal multiple bonding, beryllium can also form multiple bonds with carbon and nitrogen. A compound C 6 H 3 Mes 2 Be-N(SiMe 3 ) 2 (Mes = ÀC 6 H 2 -2,4,6-Me 3 ) was structurally characterized in 1997.…”
HNBeCO is generated in a neon matrix and identified via vibrational spectroscopy. It possesses an unprecedented triple bond, consisting of two π-bonds and a dative σ-bond, with the former bonds being much stronger than the latter bond.
“…60 Previous CASSCF calculations show that the CI weight of dominant configuration is 88% for the NiC ground state, 53 suggesting that the structural and chemical bond properties based on single determinant calculations are qualitatively reasonable. 61–63 The pure BP86 functional utilizing Becke's 1988 exchange functional and Perdew's correlation functional 64,65 was proved to be practical, 66,67 and thus was employed for geometry optimization and electronic structure analysis in conjunction with the def2-TZVPP basis sets. The dispersion forces were considered based on Grimme's approach with the Becke—Johnson damping correction (D3(BJ)).…”
The photoelectron detachment of nickel carbide anion has been characterized using the photoelectron velocity-map imaging spectroscopy, allowing for a precise assignment of the electron affinity, vibrational frequencies, energy spacing and...
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