High-spin molecules: A mixed-valence Mn6 octahedron with an S=11 ground state

Polyhedron ◽  
2009 ◽  
Vol 28 (9-10) ◽  
pp. 1624-1627 ◽  
Author(s):  
Theocharis C. Stamatatos ◽  
Konstantina V. Pringouri ◽  
Khalil A. Abboud ◽  
George Christou
Keyword(s):  
High Spin ◽  
Ground State ◽  
Mixed Valence

A molecular ferromagnet with Tc = 3.3 K and an high spin ground state in trinuclear oxo-centred mixed-valence carboxylates

Polyhedron ◽  
1996 ◽  
Vol 15 (5-6) ◽  
pp. 1041-1044 ◽  
Author(s):  
Zhang Shi-Wei ◽  
Wei Yong-Ge ◽  
Liu Qun ◽  
Shao Mei-Cheng ◽  
Zhou Wen-Sheng
Keyword(s):  
High Spin ◽  
Ground State ◽  
Mixed Valence ◽  
Spin Ground State

High-Nuclearity, High-Symmetry, High-Spin Molecules: A Mixed-Valence Mn10 Cage Possessing RareT symmetry and anS=22 Ground State

2006 ◽  
Vol 118 (25) ◽  
pp. 4240-4243 ◽  
Author(s):  
Theocharis C. Stamatatos ◽  
Khalil A. Abboud ◽  
Wolfgang Wernsdorfer ◽  
George Christou
Keyword(s):  
High Spin ◽  
Ground State ◽  
Mixed Valence ◽  
High Symmetry

High-Nuclearity, High-Symmetry, High-Spin Molecules: A Mixed-Valence Mn10 Cage Possessing RareT symmetry and anS=22 Ground State

2006 ◽  
Vol 45 (25) ◽  
pp. 4134-4137 ◽  
Author(s):  
Theocharis C. Stamatatos ◽  
Khalil A. Abboud ◽  
Wolfgang Wernsdorfer ◽  
George Christou
Keyword(s):  
High Spin ◽  
Ground State ◽  
Mixed Valence ◽  
High Symmetry

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.

scholarly journals A high-spin ground-state donor-acceptor conjugated polymer

2019 ◽  
Vol 5 (5) ◽  
pp. eaav2336 ◽  
Author(s):  
A. E. London ◽  
H. Chen ◽  
M. A. Sabuj ◽  
J. Tropp ◽  
M. Saghayezhian ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
High Spin ◽  
Ground State ◽  
Conjugated Polymer ◽  
Organic Materials ◽  
Energy Gap ◽  
Light Element ◽  
Paramagnetic Resonance ◽  
Practical Applications ◽  
Polymer Semiconductor

Interest in high-spin organic materials is driven by opportunities to enable far-reaching fundamental science and develop technologies that integrate light element spin, magnetic, and quantum functionalities. Although extensively studied, the intrinsic instability of these materials complicates synthesis and precludes an understanding of how fundamental properties associated with the nature of the chemical bond and electron pairing in organic materials systems manifest in practical applications. Here, we demonstrate a conjugated polymer semiconductor, based on alternating cyclopentadithiophene and thiadiazoloquinoxaline units, that is a ground-state triplet in its neutral form. Electron paramagnetic resonance and magnetic susceptibility measurements are consistent with a high-to-low spin energy gap of 9.30 × 10−3 kcal mol−1. The strongly correlated electronic structure, very narrow bandgap, intramolecular ferromagnetic coupling, high electrical conductivity, solution processability, and robust stability open access to a broad variety of technologically relevant applications once thought of as beyond the current scope of organic semiconductors.

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