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Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates). / Semenov, S.G.; Bedrina, M.E.; Titov, A.V.
In: Russian Journal of General Chemistry, Vol. 86, No. 11, 2016, p. 2515-2519.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates)
AU - Semenov, S.G.
AU - Bedrina, M.E.
AU - Titov, A.V.
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
KW - bis(phthalocyaninate)
KW - DFT method
KW - electron affinity
KW - free valence
KW - ionization potential
KW - quadrupole moment
KW - structure
KW - tetrakis(phthalocyaninate)
UR - http://www.scopus.com/inward/record.url?scp=85006401156&partnerID=8YFLogxK
U2 - 10.1134/S1070363216110189
DO - 10.1134/S1070363216110189
M3 - Article
AN - SCOPUS:85006401156
VL - 86
SP - 2515
EP - 2519
JO - Russian Journal of General Chemistry
JF - Russian Journal of General Chemistry
SN - 1070-3632
IS - 11
ER -
ID: 9442188