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Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes
Wu QY(吴群燕); Wang CZ(王聪芝); Lan JH(蓝建慧); Wu, QY; Wang, CZ; Lan, JH; Xiao, CL; Wang, XK; Zhao, YL; Chai, ZF; Shi, WQ; Xiao CL(肖成梁); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
AbstractA series of actinide (An) species of L-An-N compounds [An = Pa-Pu, L = [N(CH2CH2NSiPr3i)(3)](3-), Pr-i = CH(CH3)(2)] have been investigated using scalar relativistic density functional theory (DFT) without considering spin-orbit coupling effects. The ground state geometric and electronic structures and natural bond orbital (NBO) analysis of actinide compounds were studied systematically in neutral and anionic forms. It was found that with increasing actinide atomic number, the bond length of terminal multiple An-N1 bond decreases, in accordance with the actinide contraction. The Mayer bond order of An-N1 decreases gradually from An = Pa to Pu, which indicates a decrease in bond strength. The terminal multiple bond for L-An-N compounds contains one sigma and two pi molecular orbitals, and the contributions of the 6d orbital to covalency are larger in magnitude than the 5f orbital based on NBO analysis and topological analysis of electron density. This work may help in understanding of the bonding nature of An-N multiple bonds and elucidating the trends and electronic structure changes across the actinide series. It can also shed light on the construction of novel An-N multiple bonds.
Subject AreaChemistry
Indexed BySCI
WOS IDWOS:000341747900018
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Document Type期刊论文
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GB/T 7714
Wu QY,Wang CZ,Lan JH,et al. Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes[J]. INORGANIC CHEMISTRY,2014,53(18):9607-9614.
APA 吴群燕.,王聪芝.,蓝建慧.,Wu, QY.,Wang, CZ.,...&石伟群.(2014).Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes.INORGANIC CHEMISTRY,53(18),9607-9614.
MLA 吴群燕,et al."Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes".INORGANIC CHEMISTRY 53.18(2014):9607-9614.
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