Mimicking the C2 molecule: M2B2 and M3B2+ clusters (M = Li, Na) and the reactivity of the N-heterocyclic carbene bound Li2B2 complex

Liu, Yuqian; Yan, Gai-ru; Cui, Liya; Yan, Bing; Cui, Zhong‐hua; Pan, Sudip

doi:10.1039/d3cp02509h

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d3cp02509h

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Mimicking the C₂ molecule: M₂B₂ and M₃B₂⁺ clusters (M = Li, Na) and the reactivity of the N-heterocyclic carbene bound Li₂B₂ complex

Yuqian Liu¹,

Gai-ru Yan²,

Liya Cui³

et al.

Abstract: C2 draws much attention to the scientific community for its debating bonding situation. We herein show that the global minima of M2B2 and M3B2+ (M = Li, Na) possess similar...

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2024

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BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt): Triply bonded terminal beryllium in zero oxidation state

Liu,

Kalita,

Zhang

et al. 2024

The Journal of Chemical Physics

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We perform detailed potential energy surface explorations of BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt) using both single-reference and multireference-based methods. The present results at the CASPT2(12,12)/def2-QZVPD//M06-D3/def2-TZVPPD level reveal that the global minimum of BeM(CO)3− (M = Co, Rh, Ir) and BePt(CO)3 is a C3v symmetric structure with an 1A1 electronic state, where Be is located in a terminal position bonded to M along the center axis. For other cases, the C3v symmetric structure is a low-lying local minimum. Although the present complexes are isoelectronic with the recently reported BFe(CO)3− complex having a B–Fe quadruple bond, radial orbital-energy slope (ROS) analysis reveals that the highest occupied molecular orbital (HOMO) in the title complexes is slightly antibonding in nature, which bars a quadruple bonding assignment. Similar weak antibonding nature of HOMO in the previously reported BeM(CO)4 (M = Ru, Os) complexes is also noted in ROS analysis. The bonding analysis through energy decomposition analysis in combination with the natural orbital for chemical valence shows that the bonding between Be and M(CO)3q (q = −1 for M = Co, Rh, Ir and q = 0 for M = Ni, Pd, Pt) can be best described as Be in the ground state (1S) interacting with M(CO)30/− via dative bonds. The Be(spσ) → M(CO)3q σ-donation and the complementary Be(spσ) ← M(CO)3q σ-back donation make the overall σ bond, which is accompanied by two weak Be(pπ) ← M(CO)3q π-bonds. These complexes represent triply bonded terminal beryllium in an unusual zero oxidation state.

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BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt): Triply bonded terminal beryllium in zero oxidation state

Liu,

Kalita,

Zhang

et al. 2024

The Journal of Chemical Physics

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show abstract

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Mimicking the C₂ molecule: M₂B₂ and M₃B₂⁺ clusters (M = Li, Na) and the reactivity of the N-heterocyclic carbene bound Li₂B₂ complex

Abstract: C2 draws much attention to the scientific community for its debating bonding situation. We herein show that the global minima of M2B2 and M3B2+ (M = Li, Na) possess similar...

Cited by 1 publication

References 53 publications

BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt): Triply bonded terminal beryllium in zero oxidation state

BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt): Triply bonded terminal beryllium in zero oxidation state

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