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. 2025 Aug 11;16(36):16597–16609. doi: 10.1039/d5sc03222a

Table 3. Data relevant to computational studies on trans-influence. The data include Ce–N(4) computed distance, Ce–X and Ce–N(4) Mayer bond orders, and LUMO energy.

Axial ligand X to [Ce(TriNOx)]+ Computed distance (Å) Bond order Energy
Ce–N(4) Ce–X Ce–N(4) E LUMO (Hartree)
THF 2.826 0.2564 0.2590 −0.1884
I− 3.082 0.7353 0.1821 −0.0873
Br− 3.111 0.9373 0.1712 −0.0820
Cl− 3.129 0.9726 0.1695 −0.0821
F− 3.147 1.0430 0.1559 −0.0767
−C Created by potrace 1.16, written by Peter Selinger 2001-2019 C-Ph 3.082 0.8552 0.1660 −0.0710
−C Created by potrace 1.16, written by Peter Selinger 2001-2019 C-TMS 3.069 0.8506 0.1691 −0.0772
−NHAr 3.071 0.7999 0.1711 −0.0831
−OSiPh3 3.187 0.8972 0.1485 −0.0758
Created by potrace 1.16, written by Peter Selinger 2001-2019 NAr Li(TMEDA) 3.228 1.1970 0.1359 −0.0520
Created by potrace 1.16, written by Peter Selinger 2001-2019 NAr K(DME)2 3.335 1.5158 0.1151 −0.0383
Created by potrace 1.16, written by Peter Selinger 2001-2019 NAr [Cs(Cryptand)] 3.510 1.7020 0.0774 0.0550