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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)
2014
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
EISSN1520-510X
Volume53Issue:18Pages:9607-9614
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
DOI10.1021/ic501006p
Indexed BySCI
Language英语
WOS IDWOS:000341747900018
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/225036
Collection院士
多学科研究中心
Recommended Citation
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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