(a) Formulas of BTA molecule and NiBTA and (b) electronic structure of NiBTA. The electronic structure is partitioned into σ- and π-systems. The π-system is further decomposed into LMOs of Ni and BTA blocks. Density of Ni lone pairs (LPs) is excluded from DOS (σ). Ni LMOs are labeled by harmonic polynomials corresponding to the orbital symmetry, 3d and 4p labels are added for clarity. Electrons in BTA and Ni diagrams are shown as dots. The red dots correspond to electrons of BTA that are absent in the ligand moieties of NiBTA. 3dXY, 4s, 4pX and 4pY orbitals of Ni are highly intermixed with other orbitals into σ-bands and are not shown here. Credit: Chemical Science (2022). DOI: 10.1039/D2SC03127B
Skoltech researchers with the help of their colleagues from Moscow State University…