Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes
文献类型：期刊论文
| 作者 | 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
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| 刊名 | INORGANIC CHEMISTRY
 |
| 出版日期 | 2014 |
| 卷号 | 53期号:18页码:9607-9614 |
| 英文摘要 | A 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. |
| 学科主题 | Chemistry |
| 收录类别 | SCI |
| WOS记录号 | WOS:000341747900018 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/225036]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：高能物理研究所
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