Highly stable actinide(<scp>iii</scp>) complexes supported by doubly aromatic ligands

Zhang, Nai-Xin; Wang, Congzhi; Wu, Qinghe; Lan, Jian‐Hui; Chai, Zhifang; Shi, Wenjing

doi:10.1039/d1cp05058c

Cited by 5 publications

(2 citation statements)

References 90 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Beyond the first two bands, the PES spectrum of each An@B 36 − becomes more crowded and complex compared to the small boron clusters such as AnB 7 − (An= Pa, U, Np, and Pu). 66 For the binding energies of 4–7 eV, the peak areas of An@B 36 are become larger, and the overall trend is upward. Due to the larger VDEs of Pu@B 36 − , Cm@B 36 − , Bk@B 36 − and Cf@B 36 − , the peaks are overall shifted to the right.…”

Section: Resultsmentioning

confidence: 96%

See 1 more Smart Citation

Actinide-doped boron clusters: from borophenes to borospherenes

Zhang

Wang

Lan

et al. 2022

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Resultsmentioning

confidence: 96%

“…(An= Pa, U, Np, and Pu). 66 For the binding energies of 4-7 eV, the peak areas of An@B 36 are become larger, and the overall trend is upward. Due to the larger VDEs of Pu@B 36 À , Cm@B 36 À , Bk@B 36 À and Cf@B 36 À , the peaks are overall shifted to the right.…”

mentioning

confidence: 95%

Actinide-doped boron clusters: from borophenes to borospherenes

Zhang

Wang

Lan

et al. 2022

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Periodic Bonding Behaviors of Actinide Atoms (An = Th–Cm) with Negatively Curved Nanographene

Du,

Cheng,

Zhou

et al. 2024

J. Phys. Chem. A

View full text Add to dashboard Cite

The nanographene with negative curvature has been extensively studied due to its interesting properties and potential applications. In the present work, we have performed all-electron scalar relativistic density functional theory (DFT) calculations to understand the periodic interaction mechanisms of actinide atoms (An = Th, Cm) with the TB8C nanographene. The encapsulated complexes (An@TB8C) were formed due to the octagonal vacancy in the TB8C nanographene. TB8C shows fairly high affinity toward An atoms, especially for Th and Pa. AIMD simulations further confirmed the effective trapping of An atom with TB8C. The partial covalent characters of An−C bonds in An@TB8C were revealed through various bond analysis methods. The 6d electrons of An play an important role in the participation of chemical bonds. The delocalization index (DI) is proposed as a useful descriptor in the study of bond strength involving the actinides. Electronic absorption spectra were simulated for further identification in the experiments. The current work has expanded the potential molecular properties and applications of nanographene.

show abstract

Structural Evolution of Small-Sized Phosphorus-Doped Boron Clusters: A Half-Sandwich-Structured PB15 Cluster

Wang,

Yang,

et al. 2024

Molecules

View full text Add to dashboard Cite

The present study is a theoretical investigation into the structural evolution, electronic properties, and photoelectron spectra of phosphorus-doped boron clusters PBn0/− (n = 3–17). The results of this study revealed that the lowest energy structures of PBn− (n = 3–17) clusters, except for PB17−, exhibit planar or quasi-planar structures. The lowest energy structures of PBn (n = 3–17), with the exceptions of PB7, PB9, and PB15, are planar or quasi-planar. The ground state of PB7 has an umbrella-shaped structure, with C6V symmetry. Interestingly, the neutral cluster PB15 has a half-sandwich-like structure, in which the P atom is attached to three B atoms at one end of the sandwich, exhibiting excellent relative and chemical stability due to its higher second-order energy difference and larger HOMO–LUMO energy gap of 4.31 eV. Subsequently, adaptive natural density partitioning (AdNDP) and electron localization function (ELF) analyses demonstrate the bonding characteristics of PB7 and PB15, providing support for the validity of their stability. The calculated photoelectron spectra show distinct characteristic peaks of PBn− (n = 3–17) clusters, thus providing theoretical evidence for the future identification of doped boron clusters. In summary, our work has significant implications for understanding the structural evolution of doped boron clusters PBn0/− (n = 3–17), motivating further experiments regarding doped boron clusters.

show abstract

Highly stable actinide(iii) complexes supported by doubly aromatic ligands

Abstract: Owing to the electron-deficient nature of boron atom, the structures and properties of boron clusters can be enriched by doping various metal atoms, including lanthanide metal atoms. Nevertheless, the viability...

Cited by 5 publications

References 90 publications

Actinide-doped boron clusters: from borophenes to borospherenes

Actinide-doped boron clusters: from borophenes to borospherenes

Periodic Bonding Behaviors of Actinide Atoms (An = Th–Cm) with Negatively Curved Nanographene

Structural Evolution of Small-Sized Phosphorus-Doped Boron Clusters: A Half-Sandwich-Structured PB15 Cluster

Contact Info

Product

Resources

About