Photoelectron spectra and electron structure of boron difluoride ethyl acetonate, boron difluoride benzoyl acetonate, and its derivatives

Electronic structure and photoelectron spectra of nickel (II) acetylacetonate and its thio- and amino-substituted analogues

“…For the F 2 B(acac) complex, the respective changes in the two former bonds exhibited reverse signs (þ0.06 Å and À0.04 Å) and the CeC bond lengths in the cycle increased by 0.06 Å. These oscillation coordinate changes gave the first band a 0.6 eV half-width [18].…”

“…As shown in Refs. [17,18,21,41], the band for the p 3 -electrons in the PE spectra of the metal acetylacetates with a metaleligand ionic bonding exhibited a half-height width of 0.5e0.6 eV. For the PE spectra of Ni(аcac) 2 and hetero-substituted IIeIV, removing an electron from the anti-bonding MO in all compounds (Fig.…”

“…Thus, the experimental and calculated results based on the extended Koopmans' theorem for the nine b-diketonate complexes of boron difluoride with aromatic substitutes (36 molecular orbitals) investigated in Refs. [18,19] were inter-related by the following:…”

Photoelectron spectra and electronic structure of boron dipropyl imidoylamidinates

“…The choice of the basis set and the functional for the calculation of boron compounds I-VII is caused by good correlation of the theoretical and experimental data in [16,17,22]. In order to assess the correspondence of the optimized geometry of molecules of I-VII to the local minimum points on the potential energy surface the Hessian matrix was calculated.…”

“…In the comparison of the experimental ionization energies IE i (the IE i values correspond to the energies of the IE g Gaussian maxima) with the calculated Kohn-Sham orbital energies ε i the extended variant of the Koopmans theorem was applied (IE i = -ε i + δ i ). With regard to the correction for the orbital energy δ i this theorem makes it possible to achieve good agreement between the experimental and calculated energies [15][16][17].…”