List of works - Jeanet Conradie

A DFT overview of high-valent iron, cobalt and nickel tetraamidomacrocyclic ligand (TAML) complexes: The end of innocence?

scientific article published on 28 February 2006

A DFT perspective on the structures and electronic spectra of the orange and blue isomers of photochromic dithizonatophenylmercury(II).

scientific article published on 15 February 2008

A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso-Triarylcorroles Exhibit Hyper Spectra

scholarly article by Abraham Alemayehu et al published 17 March 2011 in European Journal of Inorganic Chemistry

A Metallocorrole with Orthogonal Pyrrole Rings

A thermally stable {FeNO}8complex: properties and biological reactivity of reduced MNO systems

Bis(acetylacetonato)copper(II) - structural and electronic data of the neutral, oxidized and reduced forms

scientific article published on 13 September 2019

Bonding in Low-Coordinate Environments: Electronic Structure of Distorted Square-Planar Iron-Imido Complexes With Pincer-Type Ligands

scientific article published in October 2008

Bonding in Low-Coordinate Environments: Electronic Structure of Pseudotetrahedral Iron-Imido Complexes

scientific article published in March 2007

Broken-symmetry DFT spin densities of iron nitrosyls, including Roussin's red and black salts: striking differences between pure and hybrid functionals

scientific article published in July 2009

Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh.

scientific article

Catalytic generation of N2O3 by the concerted nitrite reductase and anhydrase activity of hemoglobin

scientific article published on 4 November 2007

Chemical and electrochemical oxidation of [Rh(β-diketonato)(CO)(P(OCH2)3CCH3)]: an experimental and DFT study

scientific article

Cobalt- and Rhodium-Corrole-Triphenylphosphine Complexes Revisited: The Question of a Noninnocent Corrole

scientific article published on 6 December 2017

Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogs

scientific article published on 01 August 2019

Correlation between the FeNO Angle and d−p Mixing in {FeNO}7Complexes

scientific article published on 14 April 2011

Corrole as a binucleating ligand: preparation, molecular structure and density functional theory study of diboron corroles

scientific article

Corroles Cannot Ruffle

scientific article published on 02 March 2011

Cyclic voltammetry data of polypyridine ligands and Co(II)-polypyridine complexes

Cyclic voltammograms and electrochemical data of FeII polypyridine complexes

scientific article published on 21 May 2020

DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

scientific article published on 13 October 2007

DFT survey of monoboron and diboron corroles: regio- and stereochemical preferences for a constrained, low-symmetry macrocycle

scientific article published on 15 July 2008

Density functional theory calculated data of different electronic states and bond stretch isomers of tris(trifluoroacetylacetonato)-manganese(III)

scientific article published on 06 November 2019

Dithizone and its oxidation products: a DFT, spectroscopic, and X-ray structural study

scientific article published on 7 December 2011

Electrochemical data of Co(II) complexes containing phenanthroline functionalized ligands

scientific article published on 19 October 2018

Electrochemical data of polypyridine complexes of Ru(II)

scientific article published on 06 November 2019

Electronic Structure and FeNO Conformation of Nonheme Iron−Thiolate−NO Complexes: An Experimental and DFT Study

scientific article published in 2007

Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States

scientific article

Electronic Structure of Manganese Corroles Revisited: X-ray Structures, Optical and X-ray Absorption Spectroscopies, and Electrochemistry as Probes of Ligand Noninnocence

scientific article published on 06 June 2018

Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes: Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.

scientific article

Electronic Structure of an Iron-Porphyrin−Nitrene Complex

scientific article published on 01 January 2010

Electronic and structural data of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from DFT calculations

scientific article published in 2022

Electronic ménages a trois: a molecular orbital perspective of protonated ferryl intermediates and synthetic models

scientific article published on 28 February 2006

Electronic structure of a paramagnetic {MNO}6 complex: MnNO 5,5-tropocoronand

scientific article published in March 2010

Energetics of Saddling versus Ruffling in Metalloporphyrins: Unusual Ruffled Dodecasubstituted Porphyrins

scientific article published on 13 October 2017

Exploration of the potential energy surface of the ethanol hexamer

scientific article published on 01 March 2019

Exploration of the potential energy surfaces of small ethanol clusters

scientific article published on 05 June 2020

Femtosecond laser spectroscopy and DFT studies of photochromic dithizonatomercury complexes

scientific article

Free-base porphyrins with localized NH protons. Can substituents alone stabilize the elusive cis tautomer?

scientific article published on 26 March 2020

Identification of chromosomal copy number changes associated with transformation of follicular lymphoma to diffuse large B-cell lymphoma ⬇️

scientific article published on September 1, 2003

Intra-molecular electron communication, spectroscopic and conformational stability of the newly developed urethane modified polyetheramide coatings: Computational methods

scientific article published on 20 September 2017

Iron(II) Corrole Anions

scientific article published on 07 November 2019

Iron(III)−Nitro Porphyrins: Theoretical Exploration of a Unique Class of Reactive Molecules

scientific article published on 01 June 2006

Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study

scientific article published in Scientific Reports

Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds

Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia

scientific article published on 30 September 2019

Ligand Noninnocence in Cobalt Dipyrrin-Bisphenols: Spectroscopic, Electrochemical, and Theoretical Insights Indicating an Emerging Analogy with Corroles

scientific article published on 17 January 2019

Local versus global aromaticity in azuliporphyrin and benziporphyrin derivatives

Low-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

scientific article published on 20 March 2012

Main-Group-Element Isophlorin Complexes Revisited: The Question of a Subvalent Central Atom

scientific article published on 15 March 2019

Mechanisms of Oxygen Atom Transfer between Main-Group Elements

Metallocorrole Interactions with Carbon Monoxide, Nitric Oxide, and Nitroxyl-A DFT Study of Low-Energy Bound States.

scientific article

Metalloporphyrin-Nitroxyl Interactions: The Low-Energy States of Reduced Manganese, Iron, and Cobalt Porphyrin Nitrosyls

scientific article published in June 2016

Molecular Structure and Conformation of Dinitrosylheme ⬇️

scientific article published on April 30, 2003

Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.

scientific article

Mono- and Diboron Corroles: Factors Controlling Stoichiometry and Hydrolytic Reactivity

scientific article published on 31 March 2014

Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis

scientific article published on 20 October 2020

Norcorrole as a Delocalized, Antiaromatic System

scientific article published on 19 March 2019

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

scientific article published on 24 October 2008

Pentafluorosulfanyltrimethylsilane: A Nonexistent Molecule?

Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}7 Complexes

scientific article published on 05 September 2018

Redox and Photophysical Properties of Four Subphthalocyanines Containing Ferrocenylcarboxylic Acid as Axial Ligands

scientific article published on 20 May 2020

Redox data of ferrocenylcarboxylic acids in dichloromethane and acetonitrile

scientific article published on 29 April 2020

Relationship between electrochemical potentials and substitution reaction rates of ferrocene-containing β-diketonato rhodium(I) complexes; cytotoxicity of [Rh(FcCOCHCOPh)(cod)].

scientific article

Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes

scientific article published on 23 July 2015

Solvation energies of the proton in methanol revisited and temperature effects

scientific article published on 01 November 2018

Spin states at a tipping point: what determines the dz2(1) ground state of nickel(III) tetra(tbutyl)porphyrin dicyanide?

scientific article published on 5 January 2008

Square-Antiprismatic Eight-Coordinate Complexes of Divalent First-Row Transition Metal Cations: A Density Functional Theory Exploration of the Electronic–Structural Landscape

scientific article published on 09 January 2015

Stable Eight-Coordinate Iron(III/II) Complexes

scientific article published on 01 March 2010

Stereochemical Diversity of {MNO}10 Complexes: Molecular Orbital Analyses of Nickel and Copper Nitrosyls

scientific article published on 05 May 2014

Stereochemistry of Transition-Metal Dinitrosyl Complexes. A Molecular Orbital Rationale for the Attracto and Repulso Conformations

scientific article published on 15 April 2019

Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu

Structures and infrared spectroscopy of large sized protonated ammonia clusters

scientific article published on 01 December 2018

Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20

scientific article published on 01 July 2018

Synthesis and Molecular Structure of Gold Triarylcorroles

scientific article published on 23 November 2011

Synthesis of Co(II)-NO(-) Complexes and Their Reactivity as a Source of Nitroxyl.

scientific article

Synthesis, Spectroscopy, Electrochemistry and DFT of Electron-Rich Ferrocenylsubphthalocyanines

scientific article published on 01 June 2020

Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni

Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand

scientific article published on 05 July 2019

Tetrabenzoporphyrin and -mono-, -cis-di- and Tetrabenzotriazaporphyrin Derivatives: Electrochemical and Spectroscopic Implications of meso CH Group Replacement with Nitrogen

scientific article published on 13 May 2015

Tetrahedral Pegs in Square Holes: Stereochemistry of Diboron Porphyrazines and Phthalocyanines

The Blue-Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect

scientific article published on 22 December 2016

The Structural Chemistry of Metallocorroles: Combined X-ray Crystallography and Quantum Chemistry Studies Afford Unique Insights

scientific article published on 23 March 2012

The Valence States of Copernicium and Flerovium

The challenge of being straight: explaining the linearity of a low-spin [FeNO]7 unit in a tropocoronand complex

scientific article

The stability, kinetics and inter-fragment electron communication of the tautomers of twelve selected β-diketone molecules: A computational study

scientific article published on 30 June 2018

Theoretical Search for the Highest Valence States of the Coinage Metals: Roentgenium Heptafluoride May Exist

scientific article published on 15 June 2019

Trigonal bipyramidal iron(III) and manganese(III) oxo, sulfido, and selenido complexes. An electronic-structural overview

scientific article

Tris(β-ketoiminato)ruthenium(III) - Structural and electronic data of the neutral, oxidized and reduced forms

scientific article published on 18 November 2019

Ultrafast Photochemistry of Dithizonatophenylmercury(II) ⬇️

scientific article published on August 31, 2011

Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}7Units

scientific article published on 01 July 2010

Understanding the unexpected linearity of the trans-{Mn(NO)2}8 unit in a phthalocyanine complex: some thoughts on dinitrosylheme intermediates in biology

scientific article published in January 2005

When being straight bends rules: a rationale for the linear FeNO unit in the low-spin square-pyramidal {FeNO}7 tetracyanonitrosylferrate(2-) anion.

scientific article published on 28 September 2006

List of works by Jeanet Conradie

A DFT overview of high-valent iron, cobalt and nickel tetraamidomacrocyclic ligand (TAML) complexes: The end of innocence?

A DFT perspective on the structures and electronic spectra of the orange and blue isomers of photochromic dithizonatophenylmercury(II).

A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso-Triarylcorroles Exhibit Hyper Spectra

A Metallocorrole with Orthogonal Pyrrole Rings

A thermally stable {FeNO}8complex: properties and biological reactivity of reduced MNO systems

Bis(acetylacetonato)copper(II) - structural and electronic data of the neutral, oxidized and reduced forms

Bonding in Low-Coordinate Environments: Electronic Structure of Distorted Square-Planar Iron-Imido Complexes With Pincer-Type Ligands

Bonding in Low-Coordinate Environments: Electronic Structure of Pseudotetrahedral Iron-Imido Complexes

Broken-symmetry DFT spin densities of iron nitrosyls, including Roussin's red and black salts: striking differences between pure and hybrid functionals

Capturing the spin state diversity of iron(III)-aryl porphyrins: OLYP is better than TPSSh.

Catalytic generation of N2O3 by the concerted nitrite reductase and anhydrase activity of hemoglobin

Chemical and electrochemical oxidation of [Rh(β-diketonato)(CO)(P(OCH2)3CCH3)]: an experimental and DFT study

Cobalt- and Rhodium-Corrole-Triphenylphosphine Complexes Revisited: The Question of a Noninnocent Corrole

Computational insight into the anticholinesterase activities and electronic properties of physostigmine analogs

Correlation between the FeNO Angle and d−p Mixing in {FeNO}7Complexes

Corrole as a binucleating ligand: preparation, molecular structure and density functional theory study of diboron corroles

Corroles Cannot Ruffle

Cyclic voltammetry data of polypyridine ligands and Co(II)-polypyridine complexes

Cyclic voltammograms and electrochemical data of FeII polypyridine complexes

DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

DFT survey of monoboron and diboron corroles: regio- and stereochemical preferences for a constrained, low-symmetry macrocycle

Density functional theory calculated data of different electronic states and bond stretch isomers of tris(trifluoroacetylacetonato)-manganese(III)

Dithizone and its oxidation products: a DFT, spectroscopic, and X-ray structural study

Electrochemical data of Co(II) complexes containing phenanthroline functionalized ligands

Electrochemical data of polypyridine complexes of Ru(II)

Electronic Structure and FeNO Conformation of Nonheme Iron−Thiolate−NO Complexes: An Experimental and DFT Study

Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States

Electronic Structure of Manganese Corroles Revisited: X-ray Structures, Optical and X-ray Absorption Spectroscopies, and Electrochemistry as Probes of Ligand Noninnocence

Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes: Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.

Electronic Structure of an Iron-Porphyrin−Nitrene Complex

Electronic and structural data of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from DFT calculations

Electronic ménages a trois: a molecular orbital perspective of protonated ferryl intermediates and synthetic models

Electronic structure of a paramagnetic {MNO}6 complex: MnNO 5,5-tropocoronand

Energetics of Saddling versus Ruffling in Metalloporphyrins: Unusual Ruffled Dodecasubstituted Porphyrins

Exploration of the potential energy surface of the ethanol hexamer

Exploration of the potential energy surfaces of small ethanol clusters

Femtosecond laser spectroscopy and DFT studies of photochromic dithizonatomercury complexes

Free-base porphyrins with localized NH protons. Can substituents alone stabilize the elusive cis tautomer?

Identification of chromosomal copy number changes associated with transformation of follicular lymphoma to diffuse large B-cell lymphoma ⬇️

Intra-molecular electron communication, spectroscopic and conformational stability of the newly developed urethane modified polyetheramide coatings: Computational methods

Iron(II) Corrole Anions

Iron(III)−Nitro Porphyrins: Theoretical Exploration of a Unique Class of Reactive Molecules

Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study

Jahn–Teller distortion in 2-pyridyl-(1,2,3)-triazole-containing copper(ii) compounds

Large-Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia

Ligand Noninnocence in Cobalt Dipyrrin-Bisphenols: Spectroscopic, Electrochemical, and Theoretical Insights Indicating an Emerging Analogy with Corroles

Local versus global aromaticity in azuliporphyrin and benziporphyrin derivatives

Low-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

Main-Group-Element Isophlorin Complexes Revisited: The Question of a Subvalent Central Atom

Mechanisms of Oxygen Atom Transfer between Main-Group Elements

Metallocorrole Interactions with Carbon Monoxide, Nitric Oxide, and Nitroxyl-A DFT Study of Low-Energy Bound States.

Metalloporphyrin-Nitroxyl Interactions: The Low-Energy States of Reduced Manganese, Iron, and Cobalt Porphyrin Nitrosyls

Molecular Structure and Conformation of Dinitrosylheme ⬇️

Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.

Mono- and Diboron Corroles: Factors Controlling Stoichiometry and Hydrolytic Reactivity

Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis

Norcorrole as a Delocalized, Antiaromatic System

Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole

Pentafluorosulfanyltrimethylsilane: A Nonexistent Molecule?

Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}7 Complexes

Redox and Photophysical Properties of Four Subphthalocyanines Containing Ferrocenylcarboxylic Acid as Axial Ligands

Redox data of ferrocenylcarboxylic acids in dichloromethane and acetonitrile

Relationship between electrochemical potentials and substitution reaction rates of ferrocene-containing β-diketonato rhodium(I) complexes; cytotoxicity of [Rh(FcCOCHCOPh)(cod)].

Singlet-Triplet Gaps of Cobalt Nitrosyls: Insights from Tropocoronand Complexes

Solvation energies of the proton in methanol revisited and temperature effects

Spin states at a tipping point: what determines the dz2(1) ground state of nickel(III) tetra(tbutyl)porphyrin dicyanide?

Square-Antiprismatic Eight-Coordinate Complexes of Divalent First-Row Transition Metal Cations: A Density Functional Theory Exploration of the Electronic–Structural Landscape

Stable Eight-Coordinate Iron(III/II) Complexes

Stereochemical Diversity of {MNO}10 Complexes: Molecular Orbital Analyses of Nickel and Copper Nitrosyls

Stereochemistry of Transition-Metal Dinitrosyl Complexes. A Molecular Orbital Rationale for the Attracto and Repulso Conformations

Structural and electronic data of three first-row transition octahedral hexaaquametal(II) ions, metal=Cr, Ni or Cu

Structures and infrared spectroscopy of large sized protonated ammonia clusters

Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20

Synthesis and Molecular Structure of Gold Triarylcorroles

Synthesis of Co(II)-NO(-) Complexes and Their Reactivity as a Source of Nitroxyl.

Synthesis, Spectroscopy, Electrochemistry and DFT of Electron-Rich Ferrocenylsubphthalocyanines

Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) compounds, metal = Mn, Co and Ni

Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) complexes containing a novel tetradentate Schiff base ligand

Tetrabenzoporphyrin and -mono-, -cis-di- and Tetrabenzotriazaporphyrin Derivatives: Electrochemical and Spectroscopic Implications of meso CH Group Replacement with Nitrogen