Structural Parameters and Electron Transfer in Ytterbium, Lutetium, and Cerium Compounds with Hydrocarbon Monocycles

S. G. Semenov, M. E. Bedrina, A. E. Buzin, A. V. Titov

Research output

Abstract

The DFT (U)PBE0 method was used to calculate the structural parameters of the C5H5Yb·, C5H5Lu, C8H8Lu·, C8H8Yb, (C5H5)2Yb, (C5H5)3Yb, C5H5YbC8H8, C5H5Ce·C8H8, C5H5LuC8H8, (C8H8)2Lu, (C8H8)Ce*, (C8H8)2Ce, (C8H8LuC8H8)2Yb, and (C8H8Ce·C8H8)2Yb molecules. In the (C8H8)2Ce molecule, the oxidation state of the lanthanide is higher than in the quadruple-decker (C8H8LnC8H8)2Yb complexes, in the C5H5LnC8H8 molecules, and in the free radicals (C8H8)2Ce* and (C8H8)2Lu. Oxidation of (C5H5)2Yb with cyclooctatetraene and the binding of the (C8H8)2Ln molecules by ytterbium(II) are exothermic reactions. The atomic charges and the dipole and quadrupole moments are indicative of incomplete transfer of the lanthanide valence electrons to the ligands, i.e., of a significant covalent component of the η5 and η8 bonds. Lutetium interacts with cyclooctatetraene as a lanthanide, without showing the properties of transition metals.

Original languageEnglish
Pages (from-to)1424-1432
JournalRussian Journal of General Chemistry
Volume89
Issue number7
DOIs
Publication statusPublished - 1 Jul 2019

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Lutetium compounds
Ytterbium compounds
Cerium compounds
Hydrocarbons
Lanthanoid Series Elements
Molecules
Electrons
Lutetium
Ytterbium
Oxidation
Exothermic reactions
Discrete Fourier transforms
Free Radicals
Transition metals
Ligands

Scopus subject areas

  • Chemistry(all)

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@article{4cccaf80368b428092a8beb790ebfdf7,
title = "Structural Parameters and Electron Transfer in Ytterbium, Lutetium, and Cerium Compounds with Hydrocarbon Monocycles",
abstract = "The DFT (U)PBE0 method was used to calculate the structural parameters of the C5H5Yb·, C5H5Lu, C8H8Lu·, C8H8Yb, (C5H5)2Yb, (C5H5)3Yb, C5H5YbC8H8, C5H5Ce·C8H8, C5H5LuC8H8, (C8H8)2Lu, (C8H8)Ce*, (C8H8)2Ce, (C8H8LuC8H8)2Yb, and (C8H8Ce·C8H8)2Yb molecules. In the (C8H8)2Ce molecule, the oxidation state of the lanthanide is higher than in the quadruple-decker (C8H8LnC8H8)2Yb complexes, in the C5H5LnC8H8 molecules, and in the free radicals (C8H8)2Ce* and (C8H8)2Lu. Oxidation of (C5H5)2Yb with cyclooctatetraene and the binding of the (C8H8)2Ln molecules by ytterbium(II) are exothermic reactions. The atomic charges and the dipole and quadrupole moments are indicative of incomplete transfer of the lanthanide valence electrons to the ligands, i.e., of a significant covalent component of the η5 and η8 bonds. Lutetium interacts with cyclooctatetraene as a lanthanide, without showing the properties of transition metals.",
keywords = "cerium(III,IV), cyclooctatetraene, double- and quadruple-decker metal complexes, electron transfer, lutetium(I,II,III), ytterbium(I,II,III), cerium(III, IV), APPROXIMATION, COMPLEXES, ytterbium(I, II, III), SANDWICH, lutetium(I, II, III), POPULATION ANALYSIS, LASER SPECTROSCOPY, CALCIUM, CHEMISTRY, VIBRATIONAL SPECTROSCOPY, CEROCENE, SPECTRA",
author = "Semenov, {S. G.} and Bedrina, {M. E.} and Buzin, {A. E.} and Titov, {A. V.}",
note = "Semenov, S.G., Bedrina, M.E., Buzin, A.E. et al. Structural Parameters and Electron Transfer in Ytterbium, Lutetium, and Cerium Compounds with Hydrocarbon Monocycles. Russ J Gen Chem 89, 1424–1432 (2019) doi:10.1134/S1070363219070120",
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TY - JOUR

T1 - Structural Parameters and Electron Transfer in Ytterbium, Lutetium, and Cerium Compounds with Hydrocarbon Monocycles

AU - Semenov, S. G.

AU - Bedrina, M. E.

AU - Buzin, A. E.

AU - Titov, A. V.

N1 - Semenov, S.G., Bedrina, M.E., Buzin, A.E. et al. Structural Parameters and Electron Transfer in Ytterbium, Lutetium, and Cerium Compounds with Hydrocarbon Monocycles. Russ J Gen Chem 89, 1424–1432 (2019) doi:10.1134/S1070363219070120

PY - 2019/7/1

Y1 - 2019/7/1

N2 - The DFT (U)PBE0 method was used to calculate the structural parameters of the C5H5Yb·, C5H5Lu, C8H8Lu·, C8H8Yb, (C5H5)2Yb, (C5H5)3Yb, C5H5YbC8H8, C5H5Ce·C8H8, C5H5LuC8H8, (C8H8)2Lu, (C8H8)Ce*, (C8H8)2Ce, (C8H8LuC8H8)2Yb, and (C8H8Ce·C8H8)2Yb molecules. In the (C8H8)2Ce molecule, the oxidation state of the lanthanide is higher than in the quadruple-decker (C8H8LnC8H8)2Yb complexes, in the C5H5LnC8H8 molecules, and in the free radicals (C8H8)2Ce* and (C8H8)2Lu. Oxidation of (C5H5)2Yb with cyclooctatetraene and the binding of the (C8H8)2Ln molecules by ytterbium(II) are exothermic reactions. The atomic charges and the dipole and quadrupole moments are indicative of incomplete transfer of the lanthanide valence electrons to the ligands, i.e., of a significant covalent component of the η5 and η8 bonds. Lutetium interacts with cyclooctatetraene as a lanthanide, without showing the properties of transition metals.

AB - The DFT (U)PBE0 method was used to calculate the structural parameters of the C5H5Yb·, C5H5Lu, C8H8Lu·, C8H8Yb, (C5H5)2Yb, (C5H5)3Yb, C5H5YbC8H8, C5H5Ce·C8H8, C5H5LuC8H8, (C8H8)2Lu, (C8H8)Ce*, (C8H8)2Ce, (C8H8LuC8H8)2Yb, and (C8H8Ce·C8H8)2Yb molecules. In the (C8H8)2Ce molecule, the oxidation state of the lanthanide is higher than in the quadruple-decker (C8H8LnC8H8)2Yb complexes, in the C5H5LnC8H8 molecules, and in the free radicals (C8H8)2Ce* and (C8H8)2Lu. Oxidation of (C5H5)2Yb with cyclooctatetraene and the binding of the (C8H8)2Ln molecules by ytterbium(II) are exothermic reactions. The atomic charges and the dipole and quadrupole moments are indicative of incomplete transfer of the lanthanide valence electrons to the ligands, i.e., of a significant covalent component of the η5 and η8 bonds. Lutetium interacts with cyclooctatetraene as a lanthanide, without showing the properties of transition metals.

KW - cerium(III,IV)

KW - cyclooctatetraene

KW - double- and quadruple-decker metal complexes

KW - electron transfer

KW - lutetium(I,II,III)

KW - ytterbium(I,II,III)

KW - cerium(III, IV)

KW - APPROXIMATION

KW - COMPLEXES

KW - ytterbium(I, II, III)

KW - SANDWICH

KW - lutetium(I, II, III)

KW - POPULATION ANALYSIS

KW - LASER SPECTROSCOPY

KW - CALCIUM

KW - CHEMISTRY

KW - VIBRATIONAL SPECTROSCOPY

KW - CEROCENE

KW - SPECTRA

UR - http://www.scopus.com/inward/record.url?scp=85070751250&partnerID=8YFLogxK

U2 - 10.1134/S1070363219070120

DO - 10.1134/S1070363219070120

M3 - Article

AN - SCOPUS:85070751250

VL - 89

SP - 1424

EP - 1432

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 7

ER -