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Post Hartree–Fock calculations of pnictogen–uranium bonding in EUF3 (E = N–Bi)†
Chemical Communications ( IF 4.3 ) Pub Date : 2018-09-13 00:00:00 , DOI: 10.1039/c8cc05581e Benjamin E. Atkinson 1, 2, 3 , Han-Shi Hu 1, 2, 3 , Nikolas Kaltsoyannis 1, 2, 3
Chemical Communications ( IF 4.3 ) Pub Date : 2018-09-13 00:00:00 , DOI: 10.1039/c8cc05581e Benjamin E. Atkinson 1, 2, 3 , Han-Shi Hu 1, 2, 3 , Nikolas Kaltsoyannis 1, 2, 3
Affiliation
NUF3 is identified as having a NU triple bond, as has been previously found (Andrews et al., Angew. Chem. Int. Ed., 2008, 47, 5366). By contrast, while previously reported calculations on PUF3 and AsUF3 (Andrews et al., Inorg. Chem., 2009, 48, 6594) gave a EU triple bond, our calculations suggest a single bond for both molecules, with antibonding π* and non-bonding 5fU orbitals significantly occupied, and highly multiconfigurational wavefunctions. We propose this difference to be due to the smaller [6,6] active space used (σ, π, π* and σ*) in the previous studies. In our calculations, a [6,16] active space was employed in order to include uranium f-orbitals and pnictogen d-orbitals.
中文翻译:
Hartree–Fock后EUF 3中光气与铀结合的计算(E = N–Bi)†
NUF 3被识别为上述的具有N ü三键,如先前已发现(安德鲁斯等人,Angew。化学式诠释。编,2008,47,5366)。与此相反,当在PUF先前报道计算3和AsUF 3(安德鲁斯等人,Inorg。化学式,2009,48,6594),得到A E ü三键,我们的计算表明对于两种分子是单键,与反键π *和非粘结5f U轨道被大量占据,并且具有高度多配置的波函数。我们认为,这种差异是由于先前研究中使用的[6,6]较小的活动空间(σ,π,π*和σ*)引起的。在我们的计算中,为了包含铀的f轨道和光子的d轨道,使用了一个[6,16]的活动空间。
更新日期:2018-09-13
中文翻译:
Hartree–Fock后EUF 3中光气与铀结合的计算(E = N–Bi)†
NUF 3被识别为上述的具有N ü三键,如先前已发现(安德鲁斯等人,Angew。化学式诠释。编,2008,47,5366)。与此相反,当在PUF先前报道计算3和AsUF 3(安德鲁斯等人,Inorg。化学式,2009,48,6594),得到A E ü三键,我们的计算表明对于两种分子是单键,与反键π *和非粘结5f U轨道被大量占据,并且具有高度多配置的波函数。我们认为,这种差异是由于先前研究中使用的[6,6]较小的活动空间(σ,π,π*和σ*)引起的。在我们的计算中,为了包含铀的f轨道和光子的d轨道,使用了一个[6,16]的活动空间。