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Inorganic Chemistry, ISSN 0020-1669, 08/2018, Volume 57, Issue 16, pp. 9708 - 9719
The sterically hindered bis­(phenol)–dipyrrin ligands HLH3 and PhLH3 were reacted with 1 equiv of copper­(II) under ambient conditions to produce the copper... 
POLARIZABLE CONTINUUM MODEL | PHENYLENEDIAMINE LIGANDS | RADICAL COMPLEXES | CENTERED REDOX ACTIVITY | SALEN COMPLEXES | AEROBIC OXIDATION | VALENCE TAUTOMERISM | GALACTOSE-OXIDASE MODELS | GAUSSIAN-BASIS SETS | METAL-COMPLEXES | CHEMISTRY, INORGANIC & NUCLEAR | Chemical Sciences
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 03/2019, Volume 25, Issue 15, pp. 3858 - 3866
The electrochemical characteristics of 2‐mono(2,6‐diisopropylphenylimino)acenaphthene‐1‐one (dpp‐mian) have been investigated. One‐electron reduction of... 
imino-ketone | electrochemistry | reduction | EPR spectroscopy | redox chemistry | CATALYSIS | NON-INNOCENT LIGANDS | HYDROGENATION | TRANSITION-METAL-COMPLEXES | REDOX-ACTIVE LIGANDS | RIGID BIDENTATE | IRON | BASE-METAL | CHEMISTRY, MULTIDISCIPLINARY | REVERSIBLE BINDING | ANTIMONY(III) | X-ray diffraction | Tin chloride | Carbon | Reduction | Valence | Sodium | Electrolysis | Tetrahydrofuran | Electrochemistry | Tin | Ligands | Oxidation | Potassium | Acenaphthene | Electrons
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2015, Volume 36, Issue 11, pp. 833 - 843
We introduce a general procedure to construct a set of one‐electron functions in chemical bonding theory, which remain physically sound both for correlated and... 
Chemical bonding | Bonding indices | Wave function analyses | one‐electron function | Quantum Theory of Atoms in Molecules | One-electron function | one-electron function | LOCALIZATION | AIM | HARTREE-FOCK | CHEMISTRY, MULTIDISCIPLINARY | REDUCED DENSITY-MATRICES | CHEMICAL-BONDS | VALENCES | PROBABILITY-DISTRIBUTION | PAIR | INDEXES
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 03/2017, Volume 56, Issue 6, pp. 3377 - 3385
The title complex Co­(Mes2pyr)­Cl2 is prepared from CoCl2 and (Mes2pyr)­H. Instead of the expected (Mes2pyr)­CoCl complex, a complex with formula... 
VALENCE BASIS-SETS | IRON DICARBONYL COMPLEXES | SPIN-CROSSOVER | EXTENDED BASIS-SETS | 3RD-ROW ATOMS | BIS(IMINOPYRROLYL) COMPLEXES | MOLECULAR-ORBITAL METHODS | OXIDATION-STATES | GAUSSIAN-BASIS SETS | 2ND-ROW ELEMENTS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Dalton transactions (Cambridge, England : 2003), ISSN 1477-9226, 10/2016, Volume 45, Issue 41, pp. 16325 - 16334
The tetradentate ligand dppH3, which features a half-porphyrin and two electron-rich phenol moieties, was prepared and chelated to manganese. The mononuclear... 
Analytical chemistry | Chemical Sciences
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 07/2007, Volume 46, Issue 27, pp. 5198 - 5201
Journal Article
European Journal of Organic Chemistry, ISSN 1434-193X, 02/2015, Volume 2015, Issue 4, pp. 775 - 785
A synthetic protocol to isoindoles is reported through one‐electron reductions of dibenzo[1,4]diazocines. The utility of the approach has been demonstrated... 
Electrochemistry | Electron transfer | Heterocycles | Reduction | Synthetic methods | SYSTEM | ATOMS LI | DESIGN | ZETA VALENCE QUALITY | CHEMISTRY, ORGANIC | GAUSSIAN-BASIS SETS | Electrochemical reactions
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 09/2017, Volume 50, Issue 9, pp. 2264 - 2272
Conspectus The nature of the chemical bond is perhaps the central subject in theoretical chemistry. Our understanding of the behavior of molecules developed... 
SIGMA-BOND | ENERGY | QUANTUM-MECHANICAL INTERFERENCE | CHEMICAL-BOND | HYDROCARBONS | MOLECULE | SPIN-RESONANCE | PI-BOND | CHEMISTRY, MULTIDISCIPLINARY | VALENCE
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 11, pp. 7438 - 7446
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 03/2018, Volume 20, Issue 11, pp. 7438 - 7446
Electrochemical processes drive many chemical and biochemical reactions. Theoretical methods to accurately predict redox potentials are therefore crucial for... 
Journal Article
Dalton Transactions, ISSN 1477-9226, 03/2011, Volume 40, Issue 11, pp. 2469 - 2479
The neutral and one-electron oxidized group 10 metal, Ni(II), Pd(II) and Pt(II), six-membered chelate Salpn (Salpn =... 
GALACTOSE-OXIDASE | OXIDATION | RAY-ABSORPTION SPECTROSCOPY | NICKEL-COMPLEXES | TRANSITION-METAL-COMPLEXES | SALEN COMPLEXES | VALENCE TAUTOMERISM | NI | DENSITY-FUNCTIONAL THEORY | PRIMARY ALCOHOLS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Chemical Communications, ISSN 1359-7345, 09/2010, Volume 46, Issue 36, pp. 6765 - 6767
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2008, Volume 10, Issue 9, pp. 1319 - 1329
In general, full domain-averaged Fermi hole (DAFH) analysis for correlated wavefunctions requires explicit use of the correlated pair density, but such a... 
DENSITY-MATRIX | BOND ORDERS | ANATOMY | CHEMICAL-STRUCTURES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | VALENCES | MOLECULES | INDEXES | Quantum Theory | Lithium - chemistry | Models, Chemical | Nitrogen - chemistry | Computer Simulation | Models, Molecular | Organometallic Compounds - chemistry | Molecular Structure | Hydrogen - chemistry | Electrons
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2001, Volume 123, Issue 27, pp. 6654 - 6661
Chemical and electrochemical reductions of the macrocycle 1 lead to the formation of a radical monoanion anion [1]•- whose structure has been studied by EPR in... 
ANIONS | 1,3,2-DIAZAPHOSPHININES | POLYFUNCTIONAL PHOSPHININES | VALENCE ISOMER | PRECURSORS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article