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Terminal U E (E = N, P, As, Sb, and Bi) Bonds in Uranium Complexes: A Theoretical Perspective
Wu QY(吴群燕); Lan JH(蓝建慧); Wang CZ(王聪芝); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群); Wu, QY; Lan, JH; Wang, CZ; Zhao, YL; Chai, ZF; Shi, WQ
Corresponding Author石伟群
AbstractThe compound L-U-N [L = [N(CH2CH2NSiPr(i)(3))(3)](3-), Pr(i) = CH(CH3)(2)] containing a terminal U-N triple bond has been synthesized and isolated successfully in experiments. To investigate the trend in the bonding nature of its pnictogen analogues, we have studied the L-U-E (E = N, P, As, Sb, and Bi) complexes using the scalar relativistic density functional theory. The terminal U-E multiple bond length increases in the order of U-N << U-P U-As < U-Sb < U-Bi, which can be supported by the hard and soft acids and bases (HSAB) theory. The U-E bond length, molecular orbital (MO), and natural bond orbital (NBO) reveal that the terminal U-E bonds should be genuine triple bonds containing one sigma- and two pi-bonding orbitals. Quantum theory of atoms in molecules (QTAIM) topological analysis and the electron localization function (ELF) suggest that the terminal U-E bond possesses covalent character and the covalency of U-E bonds decrease sharply when the terminal atom becomes heavier. This work presents a comparison about the bonding characteristic between the terminal U degrees N bond and its heavier pnictogen (P, As, Sb, and Bi) analogues. It is expected that this work would shed light on the evaluation of the amount of 5f orbital participation in multiple bonds and further facilitate our deeper understanding of f-block elements.
Subject AreaChemistry; Physics
Indexed BySCI ; ADS ; EI ; CA
WOS Research AreaChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS SubjectChemistry ; Physics
WOS IDWOS:000349136600015
ADS Bibcode2015JPCA..119..922W
ADS URLhttps://ui.adsabs.harvard.edu/abs/2015JPCA..119..922W
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2015JPCA..119..922W/citations
Citation statistics
Cited Times:4 [ADS]
Document Type期刊论文
Recommended Citation
GB/T 7714
Wu QY,Lan JH,Wang CZ,et al. Terminal U E (E = N, P, As, Sb, and Bi) Bonds in Uranium Complexes: A Theoretical Perspective[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(5):922-930.
APA 吴群燕.,蓝建慧.,王聪芝.,赵宇亮.,柴之芳.,...&Shi, WQ.(2015).Terminal U E (E = N, P, As, Sb, and Bi) Bonds in Uranium Complexes: A Theoretical Perspective.JOURNAL OF PHYSICAL CHEMISTRY A,119(5),922-930.
MLA 吴群燕,et al."Terminal U E (E = N, P, As, Sb, and Bi) Bonds in Uranium Complexes: A Theoretical Perspective".JOURNAL OF PHYSICAL CHEMISTRY A 119.5(2015):922-930.
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