Open shell SCF MO CI calculation of spin density distributions

1966 ◽  
Vol 5 (3) ◽  
pp. 208-214 ◽  
Author(s):  
A. Hinchliffe
Keyword(s):  
Spin Density ◽  
Open Shell ◽  
Density Distributions ◽  
Ci Calculation

Oxophenalenoxyl: Novel stable neutral radicals with a unique spin-delocalized nature depending on topological symmetries and redox states

2008 ◽  
Vol 80 (3) ◽  
pp. 507-517 ◽  
Author(s):  
Yasushi Morita ◽  
Shinsuke Nishida ◽  
Junya Kawai ◽  
Takeji Takui ◽  
Kazuhiro Nakasuji
Keyword(s):  
Spin Density ◽  
Open Shell ◽  
Two Stage ◽  
Neutral Radical ◽  
Redox States ◽  
Density Distributions ◽  
Alternant Hydrocarbon ◽  
Redox Ability ◽  
Unique Spin ◽  
Oxygen Atoms

Stable organic open-shell systems have attracted much attention in the field of molecule-based magnetism. We have been exploring novel stable neutral radicals based on a phenalenyl system known as an odd-alternant hydrocarbon π-radical with a highly spin-delocalized nature. Recently, we have designed and synthesized novel oxophenalenoxyl neutral radical systems possessing two oxygen atoms on the phenalenyl skeleton. These systems are unique in comprising some topological isomers depending on the positions of oxygen substituents on the phenalenyl skeleton. The isomers exhibit different topological symmetries of spin density distributions (spin topological symmetry control). In addition, two-stage one-electron reductions of these systems give the corresponding radical dianions, which show remarkably different topological symmetries of a spin-delocalized nature from those of the neutral radical systems (redox-based spin diversity). In this paper, we discuss the unique spin-delocalized nature of 3-, 4-, and 6-oxophenalenoxyl systems in view of the topological symmetry and redox ability, emphasizing the results from the radical dianion of 4-oxophenalenoxyl system from both experimental and theoretical sides.

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

Two phosphaalkene radical cations with inverse spin density distributions

2015 ◽  
Vol 44 (34) ◽  
pp. 15099-15102 ◽  
Author(s):  
Xiaobo Pan ◽  
Xingyong Wang ◽  
Zaichao Zhang ◽  
Xinping Wang
Keyword(s):  
Spin Density ◽  
Radical Cations ◽  
Density Distributions ◽  
Weakly Coordinating ◽  
Weakly Coordinating Anion

Two phosphaalkene radical cations have been made by using a weakly coordinating anion, and they exhibit inverse spin density distributions.

Spin-density distributions in meso-alkyl/aryl hybrid porphyrin cation radicals

1988 ◽  
Vol 27 (8) ◽  
pp. 1510-1512 ◽  
Author(s):  
Michael Atamian ◽  
Richard W. Wagner ◽  
Jonathan S. Lindsey ◽  
David F. Bocian
Keyword(s):  
Spin Density ◽  
Alkyl Aryl ◽  
Cation Radicals ◽  
Density Distributions ◽  
Porphyrin Cation

Spin density distributions andgvalues in semiquinones

1983 ◽  
Vol 79 (12) ◽  
pp. 5752-5757 ◽  
Author(s):  
B. S. Prabhananda
Keyword(s):  
Spin Density ◽  
Density Distributions
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