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List of works by Abhik Ghosh

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 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 First-Principles Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations of Porphyrins: Insights from the Molecular Structures and Potential Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins and of a Perox

article

A First-Principles Quantum Chemical Study of Coenzyme F430: Interplay of Skeletal Stereoisomerism and Conformation in the Stabilization of Nickel(I)

scholarly article by Tebikie Wondimagegn & Abhik Ghosh published July 2000 in Journal of the American Chemical Society

A Metallocorrole with Orthogonal Pyrrole Rings

A Perspective of One-Pot Pyrrole–Aldehyde Condensations as Versatile Self-Assembly Processes

scholarly article by Abhik Ghosh published 2 April 2004 in Angewandte Chemie International Edition

A Theoretical Study of Axial Tilting and Equatorial Asymmetry in Metalloporphyrin−Nitrosyl Complexes

article published in 2000

A quantum chemical survey of metalloporphyrin-nitrosyl linkage isomers: insights into the observation of multiple FeNO conformations in a recent crystallographic determination of nitrophorin 4.

scientific article published in June 2001

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

Ab initio wavefunctions in bioinorganic chemistry: More than a succès d’estime? ⬇️

scientific article published on July 14, 2011

Advanced Paramagnetic Resonance Studies on Manganese and Iron Corroles with a Formal d4 Electron Count

scientific article published on 07 January 2020

Ambient-temperature near-IR phosphorescence and potential applications of rhenium-oxo corroles

scientific article published on 01 May 2019

Back Cover: Oxidative Metalation as a Route to Size-Mismatched Macrocyclic Complexes: Osmium Corroles (Angew. Chem. Int. Ed. 52/2014)

scholarly article by Abraham B. Alemayehu et al published 4 December 2014 in Angewandte Chemie International Edition

Benzoannelation Stabilizes the dxy1State of Low-Spin Iron(III) Porphyrinates

scientific article published on 16 March 2011

Beta-octafluorocorroles

scientific article published in December 2003

Biliverdine-Based Metalloradicals: Sterically Enhanced Noninnocence

scientific article published on 01 June 2006

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

Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential

scientific article published on October 2011

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

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

article by Francesco Aquilante et al published May 2008 in Journal of Chemical Theory and Computation

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

scientific article published on 6 December 2017

Copper beta-Octakis(trifluoromethyl)corroles: new paradigms for ligand substituent effects in transition metal complexes

scientific article

Copper corroles are inherently saddled.

scientific article published in August 2009

Correction to Density Functional Theory Calculations on Mössbauer Parameters of Nonheme Iron Nitrosyls

scholarly article published in Inorganic Chemistry

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

Cryptic noninnocence: FeNO corroles in a new light

scientific article published on 01 June 2015

DFT at its best: metal- versus ligand-centered reduction in nickel hydroporphyrins

scientific article published in November 2008

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

Demetalation of copper undecaarylcorroles: Molecular structures of a free-base undecaarylisocorrole and a gold undecaarylcorrole

scientific article published on 27 June 2016

Density Functional Theory Calculations on Ruthenium(IV) Bis(amido) Porphyrins: Search for a Broader Perspective of Heme Protein Compound II Intermediates

scientific article published on 27 October 2010

Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls

scientific article published on October 2009

Determinants of the Vinyl Stretching Frequency in Protoporphyrins. Implications for Cofactor-Protein Interactions in Heme Proteins

article

Do Nonplanar Distortions of Porphyrins Bring about Strongly Red-Shifted Electronic Spectra? Controversy, Consensus, New Developments, and Relevance to Chelatases

article

Do Nonplanar Porphyrins Have Red-Shifted Electronic Spectra? A DFT/SCI Study and Reinvestigation of a Recent Proposal

article by Andreas B. J. Parusel et al published July 2000 in Journal of the American Chemical Society

Electrochemical and Electronic Absorption Spectroscopic Studies of Substituent Effects in Iron(IV) and Manganese(IV) Corroles. Do the Compounds Feature High-Valent Metal Centers or Noninnocent Corrole Ligands? Implications for Peroxidase Compound I a

Electrochemistry of Nickel and Copperβ-Octahalogeno-meso-tetraarylporphyrins. Evidence for Important Role Played by Saddling-Induced Metal(dx2-y2)−Porphyrin(“a2u”) Orbital Interactions

article

Electronic Absorption and Resonance Raman Signatures of Hyperporphyrins and Nonplanar Porphyrins

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 Corrole Derivatives: Insights from Molecular Structures, Spectroscopy, Electrochemistry, and Quantum Chemical Calculations

scientific article published on 13 February 2017

Electronic Structure of Gallium, Copper, and Nickel Complexes of Corrole. High-Valent Transition Metal Centers versus Noninnocent Ligands

scholarly article by Abhik Ghosh et al published May 2000 in Journal of the American Chemical Society

Electronic Structure of High-Spin Iron(IV) Complexes

article published in 2004

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 Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation

scientific article published on 27 July 2020

Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study

scientific article published in June 2004

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 absorption, resonance Raman, and electrochemical studies of planar and saddled copper(III) meso-triarylcorroles. Highly substituent-sensitive Soret bands as a distinctive feature of high-valent transition metal corroles

scientific article published in July 2002

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

Electronic structure of cis-Mo(P)(NO)2, where P is a porphyrin: An organometallic perspective of metalloporphyrin–NO complexes

scientific article published on 01 April 2005

Electronic structure of high-valent transition metal corrolazine complexes. The young and innocent?

scientific article published in July 2002

Electrophilic Activation of Osmium-Nitrido Corroles: The OsN Triple Bond as a π-Acceptor Metallaligand in a Heterobimetallic OsVIN-PtII Complex

scientific article published on 31 March 2020

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

scientific article published on 13 October 2017

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

scientific article published on 26 March 2020

Gold Tris(carboxyphenyl)corroles as Multifunctional Materials: Room Temperature Near-IR Phosphorescence and Applications to Photodynamic Therapy and Dye-Sensitized Solar Cells

scientific article published on 14 July 2016

Gold dipyrrin-bisphenolates: a combined experimental and DFT study of metal–ligand interactions ⬇️

scholarly article

Halterman Corroles and Their Use as a Probe of the Conformational Dynamics of the Inherently Chiral Copper Corrole Chromophore

scientific article published on 2 April 2018

Hemoglobin as a nitrite anhydrase: modeling methemoglobin-mediated N2O3 formation

scientific article published on 17 May 2011

High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report.

scientific article

High-valent iron intermediates in biology.

scientific article published on 9 March 2006

Improved syntheses of β-octabromo-meso-triarylcorrole derivatives.

scientific article

Infrared Spectroelectrochemistry of Iron-Nitrosyl Triarylcorroles. Implications for Ligand Noninnocence

scientific article published on 13 February 2020

Iridium Corroles Exhibit Weak Near-Infrared Phosphorescence but Efficiently Sensitize Singlet Oxygen Formation

scientific article published on 05 May 2020

Iron Porphyrin Dications with Neutral Axial Ligands: DFT Calculations Delineate Similarities with Heme Protein Compound II Intermediates

scientific article published on 16 March 2011

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

Iron(IV) Porphyrin Difluoride Does Not Exist: Implications for DFT Calculations on Heme Protein Reaction Pathways

scientific article published on 01 July 2005

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

scientific article published in Scientific Reports

Just how good is DFT?

scientific article published on 13 July 2006

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

scientific article published on 17 January 2019

Ligand Noninnocence in Coinage Metal Corroles: A Silver Knife-Edge.

scientific article

Ligand Noninnocence in Iron Corroles: Insights from Optical and X-ray Absorption Spectroscopies and Electrochemical Redox Potentials

scientific article published on 28 August 2017

Ligand Noninnocence in Silver Corroles: A XANES Investigation

Ligand noninnocence in FeNO corroles: insights from β-octabromocorrole complexes

scientific article published on 01 January 2016

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

Magnetic Diversity in Heteroisocorroles: Aromatic Pathways in 10-Heteroatom-Substituted Isocorroles

scientific article published on 21 November 2018

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

scientific article published on 15 March 2019

Mammalian Myoglobin as a Model for Understanding Ligand Affinities and Discrimination in Heme Proteins

article

Mapping the d−d Excited-State Manifolds of Transition Metal β-Diiminato−Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics†

scientific article published on 01 December 2008

Mechanisms of Oxygen Atom Transfer between Main-Group Elements

Metal-Ligand Misfits: Facile Access to Rhenium-Oxo Corroles by Oxidative Metalation

scientific article published on 07 December 2015

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

scientific article

Metallocorroles as inherently chiral chromophores: resolution and electronic circular dichroism spectroscopy of a tungsten biscorrole

scientific article published on 22 May 2017

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

scientific article published in June 2016

Metalloporphyrin−NO Bonding: Building Bridges with Organometallic Chemistry

Modeling Side-On NO Coordination to Type 2 Copper in Nitrite Reductase: Structures, Energetics, and Bonding

scientific article published on 01 November 2005

Models of High-Valent Intermediates of Non-Heme Diiron Alkane Monooxygenases: Electronic Structure of a Bis(μ-oxo)diron(IV) Complex with Locally Low-Spin Metal Centers

scholarly article by Abhik Ghosh et al published 6 February 2004 in Angewandte Chemie International Edition

Models of the ox1 state of methylcoenzyme M reductase: where are the electrons?

scientific article published in January 2008

Molecular Structure and Conformation of Dinitrosylheme ⬇️

scientific article published on April 30, 2003

Molecular Structure of Copper and μ-Oxodiiron Octafluorocorrole Derivatives: Insights into Ligand Noninnocence

scientific article published on 23 April 2020

Molecular Structure of a Free-Base β-Octaiodo-meso-tetraarylporphyrin. A Rational Route to cis Porphyrin Tautomers?

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

Nonplanar, noninnocent, and chiral: a strongly saddled metallocorrole

scientific article published on September 2010

Norcorrole and Dihydronorcorrole: A Predictive Quantum Chemical Study

scientific article published on 11 October 2005

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

Octaiodoporphyrin

scientific article

One-Pot Synthesis of a bis-Pocket Corrole through a 14-fold Bromination Reaction

scientific article

Oxidative metalation as a route to size-mismatched macrocyclic complexes: osmium corroles

scientific article published on 24 October 2014

Pentafluorosulfanyltrimethylsilane: A Nonexistent Molecule?

Platinum corroles

scientific article published on 01 October 2014

Rapid one-pot synthesis of pyrrole-appended isocorroles

scientific article published on 01 March 2019

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

Reductive coupling and protonation leading to diboron corroles with a B-H-B bridge

scientific article published on 16 March 2010

Reductive demetalation of copper corroles: first simple route to free-base β-octabromocorroles

scholarly article by Can Capar et al published August 2008 in Journal of Porphyrins and Phthalocyanines

Relativistic Effects on a Metal-Metal Bond: Osmium Corrole Dimers

scientific article published on 07 February 2019

Relativistic effects in metallocorroles: comparison of molybdenum and tungsten biscorroles.

scientific article published in May 2017

Relativity or aromaticity? A first-principles perspective of chemical shifts in osmabenzene and osmapentalene derivatives

scientific article published on 05 May 2020

Resonance Raman spectroscopy and density functional theoretical calculations of manganese corroles. A parallelism between high-valent metallocorroles and metalloporphyrins, relevant to horseradish peroxidase and chloroperoxidase compound I and II in

scientific article published in January 2002

Rhenium-Imido Corroles

scientific article published on 10 April 2020

Seven Clues to Ligand Noninnocence: The Metallocorrole Paradigm

scientific article published on 21 June 2019

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

scientific article published on 23 July 2015

Spin coupling in Roussin's red and black salts

scientific article

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

Spin-State Energetics and Spin-Crossover Behavior of Pseudotetrahedral Cobalt(III)−Imido Complexes. The Role of the Tripodal Supporting Ligand

scientific article published on 22 August 2007

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

Stabilization and Structure of the cis Tautomer of a Free-Base Porphyrin

scientific article published on 29 March 2017

Stable Eight-Coordinate Iron(III/II) Complexes

scientific article published on 01 March 2010

Stable Platinum(IV) Corroles: Synthesis, Molecular Structure, and Room-Temperature Near-IR Phosphorescence

scientific article published on 17 August 2018

Stepwise Deoxygenation of Nitrite as a Route to Two Families of Ruthenium Corroles: Group 8 Periodic Trends and Relativistic Effects

scientific article

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

Substituent effects on metallocorrole spectra: insights from chromium-oxo and molybdenum-oxo triarylcorroles

scholarly article by Inge Johansen et al published November 2011 in Journal of Porphyrins and Phthalocyanines

Symmetry-Breaking Phenomena in Metalloporphyrin π-Cation Radicals

scientific article published on 01 July 2002

Synthesis and Molecular Structure of 99 Tc Corroles

scientific article

Synthesis and Molecular Structure of Gold Triarylcorroles

scientific article published on 23 November 2011

Synthesis and Molecular Structure of a Copper Octaiodocorrole

scientific article published on 09 May 2018

Synthesis and reactivity studies of a tin(II) corrole complex.

scientific article

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

scientific article

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

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

Theoretical Evidence Favoring True Iron(V)-Oxo Corrole and Corrolazine Intermediates

article

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

scientific article published on 15 June 2019

Theoretical modeling of putative Ni(III)--F(430) intermediates of methylcoenzyme M reductase

scientific article published in February 2001

Theoretical perspectives on bioinorganic chemistry. Part II. Non-heme metalloenzymes

scientific article published on 01 April 2002

Toward modeling H-NOX domains: a DFT study of heme-NO complexes as hydrogen bond acceptors

scientific article published in October 2005

Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena

scientific article published on 14 July 2006

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

scientific article

Tungsten Biscorroles: New Chiral Sandwich Compounds.

scientific article

Undecaphenylcorroles

scientific article published on 6 September 2012

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

Unexpected Molecular Structure of a Putative Rhenium-Dioxo-Benzocarbaporphyrin Complex. Implications for the Highest Transition Metal Valence in a Porphyrin-Type Ligand Environment

scientific article published on 18 October 2019

Valence tautomerism and macrocycle ruffling in nickel(III) porphyrins

scientific article published on 01 January 2000

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

Wolves in Sheep's Clothing: μ-Oxo-Diiron Corroles Revisited

X-Ray Photoelectron Spectroscopy of Porphycenes: Charge Asymmetry Across Low-Barrier Hydrogen Bonds

scientific article published on 01 January 2001

X-ray Absorption Spectroscopy as a Probe of Ligand Noninnocence in Metallocorroles: The Case of Copper Corroles

scientific article published on 02 May 2019

β-Octabromo- and β-Octakis(trifluoromethyl)isocorroles: New Sterically Constrained Macrocyclic Ligands

scientific article

β-octabromo-meso-tris(pentafluorophenyl)corrole: reductive demetalation-based synthesis of a heretofore inaccessible, perhalogenated free-base corrole

article published in 2010

“True” Iron(V) and Iron(VI) Porphyrins: A First Theoretical Exploration

scientific article published on 01 April 2002

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