Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates)

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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

BibTeX

@article{5492f14eb0e445af8f2eac9f1560d11f,

title = "Quantum-chemical study of lutetium and ytterbium bis- and tetrakis(phthalocyaninates)",

abstract = "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.",

keywords = "bis(phthalocyaninate), DFT method, electron affinity, free valence, ionization potential, quadrupole moment, structure, tetrakis(phthalocyaninate)",

author = "S.G. Semenov and M.E. Bedrina and A.V. Titov",

year = "2016",

doi = "10.1134/S1070363216110189",

language = "English",

volume = "86",

pages = "2515--2519",

journal = "Russian Journal of General Chemistry",

issn = "1070-3632",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "11",

}

RIS

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