Novel organic ions of high-spin state. 2. Determination of the spin multiplicity of the ground state and 1H-ENDOR study of the monoanion of m-phenylenebis(phenylmethylene)

1992 ◽  
Vol 114 (19) ◽  
pp. 7470-7475 ◽  
Author(s):  
Michio Matsushita ◽  
Toshihiro Nakamura ◽  
Takamasa Momose ◽  
Tadamasa Shida ◽  
Yoshio Teki ◽  
...  
Keyword(s):  
High Spin ◽  
Spin State ◽  
Ground State ◽  
High Spin State ◽  
Spin Multiplicity ◽  
Organic Ions

Divacancy and Its Identification: Theory

2006 ◽  
Vol 527-529 ◽  
pp. 523-526 ◽  
Author(s):  
Adam Gali ◽  
M. Bockstedte ◽  
Nguyen Tien Son ◽  
T. Umeda ◽  
Junichi Isoya ◽  
...  
Keyword(s):  
Hyperfine Structure ◽  
High Spin ◽  
Spin State ◽  
Ground State ◽  
High Spin State ◽  
Identification Theory

Only recently the well-resolved hyperfine structure of the P6/P7 EPR center has been experimentally observed. Based on the calculated hyperfine tensors we assign the P6/P7 center to the high spin state neutral divacancy, which is the ground state in agreement with the experiment. We propose a mechanism to explain the loss of divacancy signal at high tem- perature annealing in semi-insulating SiC samples. We discuss the possible correlation between the divacancy and some photoluminescence centers.

scholarly journals Determination of the molecular structure of the short-lived light-induced high-spin state in the spin-crossover compound [Fe(6-mepy)3tren](PF6)2

2013 ◽  
Vol 87 (21) ◽  
Author(s):  
Pradip Chakraborty ◽  
Antoine Tissot ◽  
Lisa Peterhans ◽  
Laure Guénée ◽  
Céline Besnard ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Spin ◽  
Spin State ◽  
Spin Crossover ◽  
High Spin State

scholarly journals A Computational Determination of the Lowest Energy Electronic and Geometric States of First Row Transition Metal Dioxygen Dications

2013 ◽  
Vol 2013 ◽  
pp. 1-4
Author(s):  
Jillian Lennartz ◽  
Eric Dumas ◽  
Lennie Ramirez ◽  
John Morrison Galbraith
Keyword(s):  
Transition Metal ◽  
High Spin ◽  
Spin State ◽  
High Spin State ◽  
Spin States ◽  
Polarization Function ◽  
Electronic Spin ◽  
Trigonal Structure ◽  
Cu And Zn

The lowest energy geometric structures and electronic spin states of first row transition metal (TM) dioxygen dication molecules ([TM–O2]2+; TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) have been determined at the B3LYP/LANL2DZ level of theory (along with an extra d-type polarization function added to the O atoms). In order to further verify the spin states, CASSCF(6 + n, 9) energy points were determined (n = number of TM d electrons). It has been found that with the exception of [Sc–O2]2+, [V–O2]2+, [Co–O2]2+, and [Ni–O2]2+, all [TM–O2]2+ molecules take on a high-spin state. [Sc–O2]2+ adopts a trigonal structure, while [Ti–O2]2+-[Mn–O2]2+ are essentially linear and [Fe–O2]2+-[Zn–O2]2+ are bent. It is further noted that the O–O bond decreases from 130.0 pm to 118.1 pm as the TM changes from Sc to Zn. However, the TM–O2 bond lengths fluctuate between values of 182.2 pm for [Ni–O2]2+ and 232.2 pm for [Zn–O2]2+.

Theoretical study on the reduction reactions from solid char(N): The effect of the nearby group and the high-spin state

Energy ◽  
2019 ◽  
Vol 189 ◽  
pp. 116286 ◽  
Author(s):  
Hai Zhang ◽  
Lei Luo ◽  
Jiaxun Liu ◽  
Anyao Jiao ◽  
Jianguo Liu ◽  
...  
Keyword(s):  
High Spin ◽  
Spin State ◽  
Theoretical Study ◽  
High Spin State ◽  
Reduction Reactions

scholarly journals Supercooled high spin state in metallo-supramolecular assemblies

2007 ◽  
Vol 63 (a1) ◽  
pp. s202-s202
Author(s):  
U. Pietsch ◽  
M. Lommel ◽  
Y. Bodethin ◽  
D. Kurth ◽  
G. Schwarzl ◽  
...  
Keyword(s):  
High Spin ◽  
Spin State ◽  
High Spin State ◽  
Supramolecular Assemblies

High-Spin State Fe(III) Doped TiO2 for Electrocatalytic Nitrogen Fixation Induced by Surface F Modification

2021 ◽  
pp. 120809
Author(s):  
Guangxin Song ◽  
Rui Gao ◽  
Zhao Zhao ◽  
Yujun Zhang ◽  
Huaqiao Tan ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
High Spin ◽  
Spin State ◽  
High Spin State ◽  
Doped Tio2

MO-Theoretical Studies on a Model Complex for Deoxymyoglobin

1998 ◽  
Vol 53 (9) ◽  
pp. 755-765
Author(s):  
Christian Kollma ◽  
Sighart F. Fischer ◽  
Michael C. Böhm
Keyword(s):  
High Spin ◽  
Ground State ◽  
High Spin State ◽  
Open Shell ◽  
Spin States ◽  
Hartree Fock ◽  
Intermediate Spin ◽  
Model Complex ◽  
Out Of Plane ◽  
Overlap Method

AbstractThe origin of the displacement of the Fe atom in deoxymyoglobin with respect to the porphyrin plane in the high-spin state is examined by a qualitative molecular orbital (MO) analysis on the extended Hückel level. We find that attachment of a fifth ligand (imidazole in our model complex) to Fe(II)porphyrin favors the out-of-plane shift due to a strengthening of the bonding interaction between Fe and the nitrogen of the imidazole ligand. This results in a high-spin (5 = 2) ground state with Fe shifted out-of-plane for the five-coordinate complex instead of an intermediate spin ground state (5 = 1) with Fe lying in the plane for four-coordinate Fe(II)porphyrin. The relative energies of the different spin states as a function of the distance between Fe and the porphyrin plane are evaluated using an ROHF (restricted open shell Hartree-Fock) version of an INDO (intermediate neglect of differential overlap) method. We observe a level crossing between high-spin and intermediate spin states whereas the low-spin (5 = 0) state remains always higher in energy.

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