Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings

2020 ◽  
Vol 224 ◽  
pp. 201-226
Author(s):  
Anja Massolle ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Broken Symmetry ◽  
Easy Access ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Spin Densities

Subsystem DFT allows easy access to spin densities for arbitrary broken-symmetry states of radical aggregates.

Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state

2009 ◽  
Vol 87 (10) ◽  
pp. 1451-1459 ◽  
Author(s):  
A. B.P. Lever
Keyword(s):  
Density Functional Theory ◽  
Oxidation State ◽  
Electronic Structures ◽  
Continuum Model ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Spin Densities ◽  
Sulfur Donor

Density functional theory and the polarized continuum model are used to derive the electronic structures of some open-shell, bis(bipyridine)ruthenium complexes bound to noninnocent quinonoid or thiolosulfinato ligands formally in the semiquinone oxidation state. The noninnocent properties of the o-thiolosulfinato ligand are explored and compared with those of the more conventional o-semiquinones with nitrogen, oxygen, and sulfur donor atoms. Spin densities are shown to be fairly localized in the metallocycle ring. It is demonstrated that oxidation of the parent [RuII(bpy)2 (1,2-(S,SO2)–C6H4] species occurs primarily in the metallocycle ring and is localized in the Ru–S0 bond.

scholarly journals Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory

2018 ◽  
Vol 57 (20) ◽  
pp. 12769-12776 ◽  
Author(s):  
Grégoire David ◽  
Frank Wennmohs ◽  
Frank Neese ◽  
Nicolas Ferré
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
Magnetic Exchange ◽  
Functional Theory

Density functional theory for open-shell singlet biradicals

1998 ◽  
Vol 288 (5-6) ◽  
pp. 593-602 ◽  
Author(s):  
Jürgen Gräfenstein ◽  
Elfi Kraka ◽  
Dieter Cremer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory

scholarly journals Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

2014 ◽  
Vol 10 (9) ◽  
pp. 3871-3884 ◽  
Author(s):  
Patrick G. Blachly ◽  
Gregory M. Sandala ◽  
Debra Ann Giammona ◽  
Tiqing Liu ◽  
Donald Bashford ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Broken Symmetry ◽  
Functional Theory
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