DFT Study on the Mechanism of Iron-Catalyzed Diazocarbonylation

DFT Study on the Mechanism of Iron-Catalyzed Diazocarbonylation

The mechanism of the carbonylation of diazomethane in the presence of iron–carbonyl–phosphine catalysts has been investigated by means of DFT calculations at the M06/def-TZVP//B97D3/def2-TZVP level of theory, in combination with the SMD solvation method. The reaction rate is determined by the format...

Full description

Bibliographic Details
Main Authors:	Tímea R. Kégl, László Kollár, Tamás Kégl
Format:	Article
Language:	English
Published:	MDPI AG 2020-12-01
Series:	Molecules
Subjects:	iron-carbonyls diazocarbonylation DFT
Online Access:	https://www.mdpi.com/1420-3049/25/24/5860

Similar Items

Diazocarbonyl and Related Compounds in the Synthesis of Azoles
by: Anton Budeev, et al.
Published: (2021-04-01)

The chemistry of enaminones, diazocarbonyls and small rings: our contribution
by: Kascheres Concetta Montanile
Published: (2003-01-01)

Traditional and New methods for the Preparation of Diazocarbonyl Compounds
by: ANTONIO C.B. BURTOLOSO, et al.
Published: (2018-04-01)

One-pot preparation of substituted pyrroles from α-diazocarbonyl compounds
by: Fernando de C. da Silva, et al.
Published: (2008-11-01)

Computational Characterization of Bidentate P-Donor Ligands: Direct Comparison to Tolman’s Electronic Parameters
by: Tímea R. Kégl, et al.
Published: (2018-12-01)

Rhodium(III)-catalyzed chelation-assisted ortho-selective carbon−hydrogen alkylation of phenols with diazocarbonyl compounds involving a carbene migratory insertion process
by: Lin-Yu Jiao, et al.
Published: (2021-03-01)

Reduction of the Diazo Functionality of α-Diazocarbonyl Compounds into a Methylene Group by NH<sub>3</sub>BH<sub>3 </sub>or NaBH<sub>4</sub> Catalyzed by Au Nanoparticles
by: Marios Kidonakis, et al.
Published: (2021-01-01)

Studies of reactions of some carbonyl bridged compounds with iron pentacarbonyl.
Published: (1978)

Iron-Catalyzed Carbonyl–Alkyne and Carbonyl–Olefin Metathesis Reactions
by: Benedikt W. Grau, et al.
Published: (2020-09-01)

Palladium-Catalyzed Synthesis of Amidines via tert-Butyl isocyanide Insertion
by: Noémi Pálinkás, et al.
Published: (2018-11-01)

Solvent Effects on Frontier Orbitals and Electronic Transitions of Manganese Carbonyl Complexes: A DFT/TDDFT Study
by: Elvan ÜSTÜN, et al.
Published: (2018-12-01)

Studies on Chiral Bronsted Acid-Catalyzed Activation of Imino Functionalities
by: Nakatsu, Hiroki
Published: (2014)

Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt)(L)(t-BuNC) 2] octahedral complex (L = phen, bipy)
by: Milton K. MorigakiI, et al.
Published: (2009-01-01)

Synthesis of iron carbonyl derivatives of some organic disulfides
by: Lopez, Orosman, 1945-
Published: (1981)

Effects of carbonyl iron powder on iron deficiency anemia and its subchronic toxicity
by: Qiaosha Zhu, et al.
Published: (2016-10-01)

Highly Unsaturated Binuclear Butadiene Iron Carbonyls: Quintet Spin States, Perpendicular Structures, Agostic Hydrogen Atoms, and Iron-Iron Multiple Bonds
by: R. Bruce King, et al.
Published: (2011-03-01)

Compostos alfa-diazo carbonílicos: uma estratégia atraente para a síntese orgânica alpha-diazo carbonyl compounds: an atractive estrategy in organic synthesis
by: Vítor F. Ferreira, et al.
Published: (2001-08-01)

Solventless substitution chemistry of iron and ruthenium metal carbonyl complexes
by: Munyaneza, Apollinaire
Published: (2008)

A Sythetic Study of a Cyclic Siloxydiyne and its Iron Carbonyl Complex
by: Chi, Xiang-yong
Published: (1989)

Synthesis of Nitrogen-Containing Heterocycles via Carbenoid Insertion/Ring-Closing Metathesis Sequence
by: Pavlyuk, Oksana M.
Published: (2011)

Study of the influence of Carbonyl iron particulate size as an electromagnetic radiation absorbing material in 12.4 to 18 GHz (Ku) Band
by: Ana Paula S. Oliveira, et al.

Revealing the Iron-Catalyzed β-Methyl Scission of <i>tert</i>-Butoxyl Radicals via the Mechanistic Studies of Carboazidation of Alkenes
by: Mong-Feng Chiou, et al.
Published: (2020-03-01)

Enhanced Magnetorheological Performance of Carbonyl Iron Suspension Added With Barium Ferrite Nanoparticle
by: Hyo Seon Jang, et al.
Published: (2021-04-01)

A DFT Insight into the Tuning Effect of Potassium Promoter on the Formation of Carbon Atoms via Carburization Gases Dissociation on Iron-Based Catalysts
by: Juhui Gong, et al.
Published: (2020-05-01)

A Single-Site Iron(III)-Salan Catalyst for Converting COS to Sulfur-Containing Polymers
by: Ge-Ge Gu, et al.
Published: (2017-10-01)

Nickel-catalyzed carbonylative synthesis of dihydrobenzofurans
by: Hui-Qing Geng, et al.
Published: (2021-01-01)

Effects of Silicone Oil Viscosity and Carbonyl Iron Particle Weight Fraction and Size on Yield Stress for Magnetorheological Grease Based on a New Preparation Technique
by: Kejie Wang, et al.
Published: (2019-05-01)

Exploring the Mechanism of the Palladium-Catalyzed 3-Butene-2-ol Amination Reaction: A DFT Study
by: Lingshan Lyu, et al.
Published: (2020-02-01)

Transition-metal catalyzed synthesis of Ketoprofen
by: Ramminger Carolina, et al.
Published: (2000-01-01)

Gelatine-Coated Carbonyl Iron Particles and Their Utilization in Magnetorheological Suspensions
by: Tomas Plachy, et al.
Published: (2021-05-01)

Studies on binuclear iron carbonyl and nitrosyl complexes containing bridging diphenylphosphide /
by: Yu, Yuan-Fu
Published: (1983)

Comparison of efficacy, tolerability, and cost of newer with conventional oral iron preparation
by: S.S. Patil, et al.
Published: (2013-01-01)

The Role of Volume Fraction and Additives on the Rheology of Suspensions of Micron Sized Iron Particles
by: Georges Bossis, et al.
Published: (2019-02-01)

Complex permeability and permittivity variation of carbonyl iron rubber in the frequency range of 2 to 18 GHz
by: Adriana Medeiros Gama, et al.
Published: (2010-04-01)

Evaluation of oxidative stress in endometriosis:A case-control study
by: Maryam Alizadeh, et al.
Published: (2015-01-01)

On the strong difference in reactivity of acyclic and cyclic diazodiketones with thioketones: experimental results and quantum-chemical interpretation
by: Andrey S. Mereshchenko, et al.
Published: (2015-04-01)

Polymerization Isomerism in Co-M (M = Cu, Ag, Au) Carbonyl Clusters: Synthesis, Structures and Computational Investigation
by: Cristiana Cesari, et al.
Published: (2021-03-01)

Research progress in carbon-based/carbonyl iron composite microwave absorption materials
by: GE Chao-qun, et al.
Published: (2019-12-01)

Generalized DFT-s-OFDM Waveforms Without Cyclic Prefix
by: Gilberto Berardinelli
Published: (2018-01-01)

Gold-Catalyzed Complementary Nitroalkyne Internal Redox Process: A DFT Study
by: K. Vipin Raj, et al.
Published: (2021-07-01)