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Singlet–triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/c7cp07356a· OSTI ID:1539888
 [1];  [1]
  1. Department of Chemistry; University of Southern California; Los Angeles; USA
+ Show Author Affiliations

We present the first analysis of natural orbitals and diradical character of eight binuclear copper complexes, which are of interest as building blocks of molecular magnets.

Research Organization:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
FG02-05ER15685
OSTI ID:
1539888
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Vol. 20, Issue 19; ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

References (88)

Quantum computing in molecular magnets April 2001
Direct Observation of Quantum Coherence in Single-Molecule Magnets October 2008
A scalable architecture for quantum computation with molecular nanomagnets January 2016
Organometallic Single-Molecule Magnets January 2014
The Electronic Properties of Diradicals February 1972
Neutral and Charged Biradicals, Zwitterions, Funnels in S1, and Proton Translocation: Their Role in Photochemistry, Photophysics, and Vision March 1987
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study September 2002
Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach January 2018
Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians September 2013
Zur Theorie des Ferromagnetismus September 1928
On the Theory of Quantum Mechanics October 1926
Termstruktur und Zeemaneffekt der Multipletts December 1923
Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required October 2014
Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin–Flip Required May 2015
Valence bond description of antiferromagnetic coupling in transition metal dimers May 1981
Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory:  Application to a Mn III /Mn IV Model Compound March 2004
Restricted Ensemble-Referenced Kohn−Sham versus Broken Symmetry Approaches in Density Functional Theory:  Magnetic Coupling in Cu Binuclear Complexes March 2007
Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states January 1999
Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory November 2011
Density Functional/Poisson-Boltzmann Calculations of Redox Potentials for Iron-Sulfur Clusters December 1994
Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters January 1997
Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches March 2000
Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach † December 2008
Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals February 2006
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model April 2001
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene January 2004
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals March 2003
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks May 2012
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz September 2015
Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies April 2003
Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states June 2003
5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State January 2004
Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion May 2007
Photoelectron Spectroscopy Study of Quinonimides August 2017
Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator August 2016
Characterizing unpaired electrons from the one-particle density matrix April 2003
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism July 2014
Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory October 2011
Calculation of Exchange Coupling Constants in Triply-Bridged Dinuclear Cu(II) Compounds Based on Spin-Flip Constricted Variational Density Functional Theory February 2012
Spin-state energies of heme-related models from spin-flip TDDFT calculations January 2016
New ferromagnetic dinuclear triply-bridged copper(II) compounds containing carboxylato bridges: Synthesis, X-ray structure and magnetic properties January 2008
Synthesis, chemical characterization, X-ray crystal structure and magnetic properties of oxalato-bridged copper(II) binuclear complexes with 2,2′-bipyridine and diethylenetriamine as peripheral ligands March 1999
Refined crystal structure of tetra-µ-acetato-bisaquodicopper( II ) January 1973
The Structures of Two Oxalato-bridged Cu Dimers; [Cu2(Me4en)2(C2O4)(H2O)2](PF6)2.2H2O and [Cu2(Et5dien)2(C2O4)](PF6)2. January 1983
Design of .mu.-oxalato copper(II) binuclear complexes exhibiting expected magnetic properties November 1984
Magneto-structural correlations in binuclear copper(ii) compounds bridged by a ferrocenecarboxylato(–1) and an hydroxo- or methoxo-ligands January 2005
Structural dependence of the singlet-triplet gap in doubly bridged copper dimers: a variational CI calculation February 1994
Ferromagnetic Copper(II) Complex Containing Ferrocenecarboxylato Bridging Ligands October 2000
Crystal Structures and Magnetic Properties of Novel μ-Carboxylato-μ-Hydroxo-Bridged Binuclear Copper(II) Complexes with 1,10-Phenanthroline May 1992
Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases May 2011
Triradicals December 2005
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? May 2003
The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies February 2005
Spin-flip time dependent density functional theory for singlet–triplet splittings in σ,σ-biradicals May 2010
Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character September 2010
Low-Energy Magnetic Excitations of the Mn 12 -Acetate Spin Cluster Observed by Neutron Scattering July 1999
Magnetic Circular Dichroism Spectroscopy as a Probe of Geometric and Electronic Structure of Cobalt(II)-Substituted Proteins:  Ground-State Zero-Field Splitting as a Coordination Number Indicator May 1997
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets April 2015
Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes † December 1998
Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study November 2006
First-principles calculations of zero-field splitting parameters July 2006
A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes December 1999
Anomalous paramagnetism of copper acetate October 1952
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections January 2008
A multicenter numerical integration scheme for polyatomic molecules February 1988
Density‐functional thermochemistry. III. The role of exact exchange April 1993
Density-functional approximation for the correlation energy of the inhomogeneous electron gas June 1986
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation September 1992
Accurate and simple analytic representation of the electron-gas correlation energy June 1992
Density‐functional thermochemistry. II. The effect of the Perdew–Wang generalized‐gradient correlation correction December 1992
Generalized Gradient Approximation Made Simple October 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model April 1999
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals July 2007
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals January 2015
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids February 2016
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package September 2014
Q-Chem: an engine for innovation: Q-Chem: an engine for innovation November 2012
Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential January 2004
General excitations in time-dependent density functional theory March 2007
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals January 1985
A b i n i t i o relativistic effective potentials with spin‐orbit operators. II. K through Kr June 1986
Ab initio relativistic effective potentials with spin‐orbit operators. I. Li through Ar March 1985
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data April 2005
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements August 2005
Same but Different: Dipole-Stabilized Shape Resonances in CuF – and AgF – July 2015
Modeling Photoelectron Spectra of CuO, Cu 2 O, and CuO 2 Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space December 2017
The Cambridge Structural Database: a quarter of a million crystal structures and rising May 2002
New software for searching the Cambridge Structural Database and visualizing crystal structures May 2002

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