Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

Giuseppe Sciortino, Norbert Lihi, Tamás Czine, Jean Didier Maréchal, Agustí Lledós, Eugenio Garribba

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© 2018 Wiley Periodicals, Inc. Time dependent density functional theory calculations are completed for five Ni(II) complexes formed by polydentate peptides to predict the electronic absorption spectrum. The ligands examined were glycyl-glycyl-glycine (GGG), glycyl-glycyl-glycyl-glycine (GGGG), glycyl-glycyl-histidine (GGH), glycyl-glycyl-cysteine (GGC), and triethylenetetramine (trien). Fifteen functionals and two basis sets were tested. On the basis of the mean absolute percent deviation (MAPD), the ranking among the functionals is: HSE06 ∼ MPW1PW91 ∼ PBE0 > ω-B97x-D ∼ B3P86 ∼ B3LYP ∼ CAM-B3LYP > PBE ∼ BLYP ∼ BP86 > TPSS > TPSSh > BHandHLYP > M06 ≫ M06-2X. Concerning the basis sets, the triple-ζ def2-TZVP performs better than the double-ζ LANL2DZ. With the functional HSE06 and basis set def2-TZVP the MAPD with respect to the experimental λmax is 1.65% with a standard deviation of 1.26%. The absorption electronic spectra were interpreted in terms of vertical excitations between occupied and virtual MOs based on Ni-d atomic orbitals. The electronic structure of the Ni(II) species is also discussed.
Idioma originalEnglish
Número d’articlee25655
RevistaInternational Journal of Quantum Chemistry
Volum118
Número16
DOIs
Estat de la publicacióPublicada - 15 d’ag. 2018

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