Proof by EPR Spectroscopy that the Unpaired Electron in an Os27+Species Is in a δ* Metal-based Molecular Orbital

2010 ◽  
Vol 49 (1) ◽  
pp. 319-324 ◽  
Author(s):  
F. Albert Cotton ◽  
Gina M. Chiarella ◽  
Naresh S. Dalal ◽  
Carlos A. Murillo ◽  
Zhenxing Wang ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Unpaired Electron ◽  
Epr Spectroscopy

Correction to Proof by EPR Spectroscopy that the Unpaired Electron in an Os27+ Species Is in a δ* Metal-based Molecular Orbital

2014 ◽  
Vol 53 (6) ◽  
pp. 3253-3253 ◽  
Author(s):  
F. Albert Cotton ◽  
Gina M. Chiarella ◽  
Naresh S. Dalal ◽  
Carlos A. Murillo ◽  
Zhenxing Wang ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Unpaired Electron ◽  
Epr Spectroscopy

scholarly journals EPR Spectroscopy Study of the Radical Cation Cluster (η⁵-C₅H₅)(CO)₅ReFePt(μ₃-C=CHPh)(η²-Ph₂P(CH₂)₂PPh₂)

2019 ◽  
pp. 573-579
Author(s):  
Nikolay G. Maksimov ◽  
Victor V. Verpekin ◽  
Dmitry V. Zimonin ◽  
Galina V. Burmakina ◽  
Oleg S. Chudin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Low Temperature ◽  
Radical Cation ◽  
Unpaired Electron ◽  
Iron Atom ◽  
Epr Spectroscopy ◽  
Binuclear Complex ◽  
Chemical Oxidation ◽  
Spectroscopy Study ◽  
Model Spectrum

The chemical oxidation of the cluster CpReFePt(μ3-C=CHPh)(CO)5(dppe) (Cp = η5-C5H5, dppe = η2- Ph2P(CH2)2PPh2) resulted in a radical cation [CpReFePt(μ3-C=CHPh)(CO)5(dppe)]+• that is sufficiently stable only at low temperature. An electronic structure of the radical cation was studied by EPR and following parameters were obtained by comparison of the experimental and model spectrum: gx = 2.070 gy = 2.0295 gz = 1.997; Ax(31P) = 17 Ay(31P) = 49 Az(31P) = 35 (Gs);Ax(195Pt) = 62 Ay(195Pt) = 45 Az(195Pt) = 105 (Gs). An unpaired electron is seen to be mainly concentrated on the iron atom (85-90%) and partially on the platinum atom (10-15%). Further transformation of the radical cation led to the formation of the binuclear complex Cp(CO)2RePt(μ-C=CHPh)(dppe) and the Fe-carbonyl fragment

Synthese, Struktur- und EPR-Untersuchungen an Bis(tetraphenylphosphonium)- bis(1,2-dithioquadratato)oxovanadat(IV), (Ph4P)2[VO(dtsq)2]/Synthesis, Structural and EPR Investigations on Bis(tetraphenylphosphonium)- bis(1,2-dithiosquarato)oxovanadate(IV), (Ph4P)2 [VO(dtsq)2]

1999 ◽  
Vol 54 (2) ◽  
pp. 165-170 ◽  
Author(s):  
Barbara Wenzel ◽  
Peter Strauch
Keyword(s):  
Molecular Structure ◽  
Molecular Orbital ◽  
Unpaired Electron ◽  
Hyperfine Coupling ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Mo Calculations ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Frozen Solution

The molecular structure and EPR studies of bis(tetraphenylphosphonium)bis( 1,2- dithiosquarato)oxovanadate(IV) are reported. (Ph4P)2[VO(dtsq)2] crystallizes in the monoclinic space group P21/n with the unit cell parameters a = 10,9820(2), b = 15,4620(3), c = 14,5050(3) Å, β = 95,700(8)°, Z = 2. The g and hyperfine coupling tensors Av obtained from the EPR spectra in liquid and frozen solution are used to characterize the properties of the molecular orbital containing the unpaired electron and are compared to those obtained from EHT-MO calculations.

ENDOR Studies of X-Irradiated Single Crystals of Sulphamethoxazole

1992 ◽  
Vol 47 (9) ◽  
pp. 950-954 ◽  
Author(s):  
R. Krzyminiewski ◽  
A. Lund
Keyword(s):  
Free Radicals ◽  
Hydrogen Atom ◽  
Single Crystals ◽  
Molecular Orbital ◽  
Unpaired Electron ◽  
Room Temperature ◽  
Molecular Orbital Calculations ◽  
Methyl Group ◽  
Isoxazole Ring ◽  
Spin Densities

Abstract Single crystals of sulphamethoxazole were X-irradiated at 273 K. ESR and ENDOR spectra were obtained at 100 K. The free radicals stable at room temperature are formally formed by abstraction of a hydrogen atom from the methyl group of the molecule. The unpaired electron is delocalized in the isoxazole ring. The assignment is supported by comparisons of spin densities obtained experimentally and by semiempirical molecular orbital calculations

Epr Spectroscopy Of Trityl Radicals: Specificities Of Hyperfine Interaction Of An Unpaired Electron With 13c Nuclei

2016 ◽  
Vol 11 (1) ◽  
pp. 100-106
Author(s):  
Rodion Strizhakov ◽  
Andrey Kuzhelev ◽  
Viktor Tormyshev ◽  
Elena Bagryanskaya
Keyword(s):  
Hyperfine Interaction ◽  
Unpaired Electron ◽  
Epr Spectroscopy ◽  
Hyperfine Coupling ◽  
Natural Occurrence ◽  
Aromatic Rings

The constants of hyperfine coupling between an unpaired electron and natural occurrence 13C have been registered for the representative series of trityl radicals. The analysis of hyperfine ac constantsrevealed their small if any dependence both on solvent, and origin and number of substituents attached at para-C atoms of TAM aromatic rings.

scholarly journals Molecular and supported Ti(iii)-alkyls: efficient ethylene polymerization driven by the π-character of metal–carbon bonds and back donation from a singly occupied molecular orbital

2021 ◽  
Author(s):  
Anton Ashuiev ◽  
Florian Allouche ◽  
Nino Wili ◽  
Keith Searles ◽  
Daniel Klose ◽  
...  
Keyword(s):  
Transition State ◽  
Molecular Orbital ◽  
Unpaired Electron ◽  
Ethylene Polymerization ◽  
Carbon Bonds ◽  
Back Donation

Ti(iii) alkyl species polymerize ethylene via an original mechanism, which involves back donation to the π*(C2H4) and a delocalization of the unpaired electron in the transition state of C2H4 insertion into the partially alkylidenic Ti(iii)–C bond.

scholarly journals Persistent, highly localized, and tunable [4]helicene radicals

2020 ◽  
Vol 11 (40) ◽  
pp. 11060-11067 ◽  
Author(s):  
Aslam C. Shaikh ◽  
Jules Moutet ◽  
José M. Veleta ◽  
Md Mubarak Hossain ◽  
Jan Bloch ◽  
...  
Keyword(s):  
Carbon Atom ◽  
Dft Calculations ◽  
Unpaired Electron ◽  
Epr Spectroscopy ◽  
Chemical Reduction ◽  
Central Carbon Atom ◽  
Central Carbon

We report a series of tunable and persistent [4]-helicene neutral radicals by chemical reduction of the [4]-helicenium cation analogue. EPR spectroscopy and DFT calculations indicate that the unpaired electron is localized at the central carbon atom.

CNDO–MO Study of the Ozonide Ion and Related Species

1973 ◽  
Vol 51 (13) ◽  
pp. 2124-2128 ◽  
Author(s):  
John M. Sichel
Keyword(s):  
Molecular Orbital ◽  
Unpaired Electron ◽  
Related Species ◽  
Bond Angle ◽  
Molecular Orbital Calculations ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Exchange Effect ◽  
Cndo Approximation ◽  
Extra Electron

The unpaired electron in the ozonide ion (O3−) is expected to occupy an antibonding molecular orbital; yet published experimental results indicate a shorter bond length and larger force constants than in neutral ozone. Molecular orbital calculations in the CNDO approximation are reported for this ion and related species (O3, SO2, SO2−, OF2+, OF2), using both the CNDO/2 and CNDO/BW parametrizations. Both methods predict that the bond lengths in O3− are 0.04 Å longer than in O3, in agreement with qualitative molecular orbital theory, and that the bond angle is 1° less than in O3. The CNDO/BW method predicts that the electron affinity of O3 is higher than that of the O atom, in agreement with experiment, since a stabilizing exchange effect outweighs the antibonding nature of the orbital occupied by the extra electron.

Determination of theg-Tensors and Their Orientations forcis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations

2005 ◽  
Vol 44 (5) ◽  
pp. 1290-1301 ◽  
Author(s):  
Michele Mader Cosper ◽  
Frank Neese ◽  
Andrei V. Astashkin ◽  
Michael D. Carducci ◽  
Arnold M. Raitsimring ◽  
...  
Keyword(s):  
Single Crystal ◽  
Molecular Orbital ◽  
Epr Spectroscopy ◽  
Molecular Orbital Calculations
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