Incorporation of Stable Organic Radicals of the Tris(2,4,6-trichlorophenyl)methyl Radical Series to Pyrrole Units as Models for Semiconducting Polymers with High Spin Multiplicity. 1. [2,6-Dichloro-4-[2,5-bis(5-methyl-2-thienyl)- 1-pyrrolyl]phenyl]bis(2,4,6-trichlorophenyl)methyl Radical as a Precursor of a Disjoint Heterospin Diradical with a Triplet or a Nearly Degenerate Singlet−Triplet Ground State

2000 ◽  
Vol 65 (21) ◽  
pp. 6847-6855 ◽  
Author(s):  
V. M. Domingo ◽  
X. Burdons ◽  
E. Brillas ◽  
J. Carilla ◽  
J. Rius ◽  
...  
Keyword(s):  
High Spin ◽  
Ground State ◽  
Organic Radicals ◽  
Semiconducting Polymers ◽  
Methyl Radical ◽  
Spin Multiplicity ◽  
Triplet Ground State

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

A decanuclear mixed-valent manganese complex with a high spin multiplicity in the ground state

1993 ◽  
Vol 115 (20) ◽  
pp. 9299-9300 ◽  
Author(s):  
David P. Goldberg ◽  
Andrea Caneschi ◽  
Stephen J. Lippard
Keyword(s):  
High Spin ◽  
Ground State ◽  
Manganese Complex ◽  
Spin Multiplicity

scholarly journals High-mobility semiconducting polymers with different spin ground states

2021 ◽  
Author(s):  
Xiao-Xiang Chen ◽  
Jia-Tong Li ◽  
Yu-Hui Fang ◽  
Xue-Qing Wang ◽  
Guangchao Liu ◽  
...  
Keyword(s):  
Solid State ◽  
Organic Semiconductors ◽  
High Spin ◽  
Ground State ◽  
Ground States ◽  
High Mobility ◽  
Building Blocks ◽  
Design Strategy ◽  
Semiconducting Polymers ◽  
Related Phenomenon

Abstract Organic semiconductors with high-spin ground states are fascinating because they could enable fundamental understanding on spin-related phenomenon in light element and provide opportunities for organic magnetic and quantum materials. Although high-spin ground states have been observed in some quinoidal type small molecules or doped organic semiconductors, semiconducting polymers with high-spin at its neutral ground state are rarely reported because of the less of clear design strategy. Here we propose a molecular design strategy to obtain high-mobility semiconducting polymers with different spin ground states. We show that polymer building blocks with small singlet-triplet energy gap (ΔES−T) could enable small ΔES−T gap and increase the diradical character in copolymers. We first demonstrate that the spin density and solid-state interchain interactions in the high-spin polymers are crucial for their ground states. Polymers with a triplet ground state (S = 1) could exhibit doublet (S = 1/2) behavior due to the solid-state interchain spin-spin interactions. Besides, these polymers showed outstanding charge transport properties with high hole/electron mobilities and can be both n- and p-doped with superior conductivities. Our results demonstrate a rational design approach to high-mobility semiconducting polymers with different spin ground states.

Mössbauer-Effekt-Untersuchungen an Eisen(II)-bis(α-Diimin)-Komplexen

1967 ◽  
Vol 22 (10) ◽  
pp. 1543-1550 ◽  
Author(s):  
E. König ◽  
S. Hüfner ◽  
E. Steichele ◽  
K. Madeja
Keyword(s):  
Isomer Shift ◽  
Temperature Dependence ◽  
Quadrupole Splitting ◽  
High Spin ◽  
Ground State ◽  
Axial Field ◽  
Triplet Ground State ◽  
Tentative Explanation ◽  
Back Bonding ◽  
Diimine Complexes

Fe57 MÖSSBAUER spectra have been obtained on twenty-one iron (II)-bis (α-diimine) complexes. The high-spin compounds differ from the low-spin compounds by significantly higher values of the isomer shift δ and of the quadrupole splitting ΔEQ. A recalibration of the total s-electron density is employed to determine 4s populations between 0.19 and 0.27. The order of decreasing values of δ corresponds to the nephelauxetic series, suggesting considerable back-bonding in the spin-paired configuration. The temperature dependence of ΔEQ is used to estimate values of the axial field splitting Δaxial · Six-coordinated iron (II) compounds having a triplet ground state are characterized by values of δ between 0.30 and 0.40 mm/sec, and ΔEQ between 0.18 and 0.32 mm/sec. A tentative explanation for the small ΔEQ is proposed.

scholarly journals A Class of Non-Kekulé Molecules with Low Excitation Energies

2007 ◽  
Vol 62 (11) ◽  
pp. 1433-1436
Author(s):  
Fritz Dietz ◽  
Nedko Drebov ◽  
Nikolai Tyutyulkov
Keyword(s):  
Molecular Orbital ◽  
Ground State ◽  
Excitation Energies ◽  
Triplet Ground State ◽  
Molecular Systems ◽  
Structural Principle

A class of non-Kekulé molecular systems with a new structural principle and low excitation energies or with a triplet ground state was investigated theoretically. The systems consist of a non-Kekulé monoradical, possessing a non-bonding molecular orbital linked in a specific way to another monoradical.

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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