4.1 Article

Effects of 2,6-Dichlorophenyl Substituents on the Coordination Chemistry of Pyridine Dipyrrolide Iron Complexes

Related references

Note: Only part of the references are listed.
Article Chemistry, Inorganic & Nuclear

Comparison of Magnesium and Zinc in Cationic π-Arene and Halobenzene Complexes

Alexander Friedrich et al.

Summary: The interaction between ((BDI)-B-tBu)Zn2+ and various arenes and halobenzenes was studied, revealing differences in bonding with Mg2+. While Mg2+ shows more electrostatic bonding, Zn2+ exhibits shorter contacts and a different interaction with PhF. Additionally, Zn2+ displays varying interactions with different halobenzenes due to the alpha-hole effect. The weaker Zn···XPh bonding observed is believed to play a role in the functionalization of organohalides by Zn reagents.

ORGANOMETALLICS (2021)

Article Chemistry, Physical

Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

Gabriela Drabik et al.

Summary: The study benchmarks the accuracy of quantum-chemical methods, with particular focus on coupled cluster theory and density functional theory, in reproducing the spin-state splittings of metallocenes. Results confirm high accuracy of the CCSD(T) method and highlight non-universality issues with density functional theory approximations.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

Benedikt M. Floeser et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Multidisciplinary

Unusual Dinitrogen Binding and Electron Storage in Dinuclear Iron Complexes

Dieter Sorsche et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Inorganic & Nuclear

Radical Capture at Nickel(II) Complexes: C-C, C-N, and C-O Bond Formation

Abolghasem Gus Bakhoda et al.

ORGANOMETALLICS (2020)

Article Chemistry, Multidisciplinary

Two-State Reactivity in Iron-Catalyzed Alkene Isomerization Confers σ-Base Resistance

Sean A. Lutz et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Inorganic & Nuclear

Accurate computed spin-state energetics for Co(III) complexes: implications for modelling homogeneous catalysis

Samuel E. Neale et al.

DALTON TRANSACTIONS (2020)

Article Chemistry, Inorganic & Nuclear

Bismuth Pyridine Dipyrrolide Complexes: a Transient Bi(II) Species Which Ring Opens Cyclic Ethers

Zoe R. Turner

INORGANIC CHEMISTRY (2019)

Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Article Chemistry, Multidisciplinary

A Zirconium Photosensitizer with a Long-Lived Excited State: Mechanistic Insight into Photoinduced Single-Electron Transfer

Yu Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Physical

Automatic Generation of Auxiliary Basis Sets

Georgi L. Stoychev et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Multidisciplinary

Substrate-Dependent Two-State Reactivity in Iron-Catalyzed Alkene [2+2] Cycloaddition Reactions

Lianrui Hu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Inorganic & Nuclear

Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity

Sergio Augusto Venturinelli Jannuzzi et al.

INORGANIC CHEMISTRY (2016)

Article Chemistry, Inorganic & Nuclear

An Unusual Cobalt Azide Adduct That Produces a Nitrene Species for Carbon-Hydrogen Insertion Chemistry

Lauren N. Grant et al.

INORGANIC CHEMISTRY (2016)

Article Chemistry, Multidisciplinary

Two-State Reactivity in Low-Valent Iron-Mediated C-H Activation and the Implications for Other First-Row Transition Metals

Yihua Sun et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Multidisciplinary

A Luminescent Zirconium(IV) Complex as a Molecular Photosensitizer for Visible Light Photoredox Catalysis

Yu Zhang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Multidisciplinary

A cis-Divacant Octahedral and Mononuclear Iron(IV) Imide

Keith Searles et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Article Chemistry, Inorganic & Nuclear

Probing the Steric and Electronic Characteristics of a New Bis-Pyrrolide Pincer Ligand

Nobuyuki Komine et al.

INORGANIC CHEMISTRY (2014)

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Multidisciplinary

Insulated copper(I) wires'': structural variations and photoluminescence

Oleksandr Hietsoi et al.

CHEMICAL COMMUNICATIONS (2011)

Article Chemistry, Physical

Transition Metals Compounds: Outstanding Challenges for Multiconfigurational Methods

K. Pierloot

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)

Article Chemistry, Physical

How to Select Active Space for Multiconfigurational Quantum Chemistry?

Valera Veryazov et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Review Chemistry, Multidisciplinary

P450 Enzymes: Their Structure, Reactivity, and Selectivity-Modeled by QM/MM Calculations

Sason Shaik et al.

CHEMICAL REVIEWS (2010)

Article Chemistry, Inorganic & Nuclear

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

Shengfa Ye et al.

INORGANIC CHEMISTRY (2010)

Review Chemistry, Multidisciplinary

Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: A tale of many states

Sason Shaik et al.

ACCOUNTS OF CHEMICAL RESEARCH (2007)

Article Chemistry, Inorganic & Nuclear

Synthesis and characterization of new paramagnetic tetraaryl derivatives of chromium and molybdenum

Pablo J. Alonso et al.

JOURNAL OF ORGANOMETALLIC CHEMISTRY (2007)

Article Chemistry, Physical

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Article Biochemistry & Molecular Biology

Synthesis and biological evaluation of aromatic enones related to curcumin

TP Robinson et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2005)

Review Chemistry, Multidisciplinary

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes

S Shaik et al.

CHEMICAL REVIEWS (2005)