Research output: Contribution to journal › Article › peer-review
DFT calculations with B3LYP and PBE0 functionals have been carried out to determine the structural parameters, vibrational frequencies, and quadrupole moments of double-decker heavy lanthanide phthalocyaninates Pc2Lu, (Pc2Lu)+, (Pc2Lu)–, Pc2Yb, (Pc2Yb)+, and (Pc2Yb)–. Free valence of the Pc moiety [0.5 in Pc2Lu and Pc2Yb; 1.0 in (Pc2Lu)+ and (Pc2Yb)+] is delocalized in small fractions over the carbon atoms. The Pc2Lu и Pc2Yb molecules have a high electron affinity (3.2 eV) and a low ionization potential (6.1–6.3 eV). Calculations predict formation of quadruple-decker supercomplex Yb(Pc2Lu)2 from two Pc2Lu molecules and an Yb atom via an exothermic process. The equilibrium structure of the molecules and ions can be characterized by D4d point symmetry group.
Translated title of the contribution | Квантовохимическое исследование бис- и тетракисфталоцианинатов лютеция и иттербия |
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Original language | English |
Pages (from-to) | 2515-2519 |
Number of pages | 5 |
Journal | Russian Journal of General Chemistry |
Volume | 86 |
Issue number | 11 |
DOIs | |
State | Published - 2016 |
ID: 9442188