Iron catalysis in organic synthesis

I Bauer, HJ Knölker - Chemical reviews, 2015 - ACS Publications
The present review “Iron Catalysis in Organic Synthesis” covers the literature until the end of
June 2014 and represents a comprehensive update of a previous article published by Bolm …

The Molpro quantum chemistry package

HJ Werner, PJ Knowles, FR Manby, JA Black… - The Journal of …, 2020 - pubs.aip.org
Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

Recent advances in Fe-catalyzed C–H aminations using azides as nitrene precursors

B Plietker, A Röske - Catalysis Science & Technology, 2019 - pubs.rsc.org
Intramolecular aminations of C–H bonds represent an elegant synthetic way to form
important N-heterocycles. If suitable nitrene precursors are employed, organometallic …

Electron flow in reaction mechanisms—revealed from first principles

G Knizia, JEMN Klein - Angewandte Chemie International …, 2015 - Wiley Online Library
The “curly arrow” of Robinson and Ingold is the primary tool for describing and rationalizing
reaction mechanisms. Despite this approach's ubiquity and stellar success, its physical basis …

Automated construction of molecular active spaces from atomic valence orbitals

ER Sayfutyarova, Q Sun, GKL Chan… - Journal of chemical …, 2017 - ACS Publications
We introduce the atomic valence active space (AVAS), a simple and well-defined automated
technique for constructing active orbital spaces for use in multiconfiguration and …

Iron‐Catalyzed Intramolecular C(sp2)−H Amination

IT Alt, B Plietker - Angewandte Chemie International Edition, 2016 - Wiley Online Library
The nucleophilic iron complex Bu4N [Fe (CO) 3 (NO)](TBA [Fe]) catalyzes the direct
intramolecular C− H amination of α‐azidobiaryls and (azidoaryl) alkenes into the …

Catalytic Enantioselective Cloke–Wilson Rearrangement

A Ortega, R Manzano, U Uria, L Carrillo… - Angewandte …, 2018 - Wiley Online Library
Racemic cyclopropyl ketones undergo enantioselective rearrangement to deliver the
corresponding dihydrofurans in the presence of a chiral phosphoric acid as the catalyst. The …

Iron‐Catalyzed Intramolecular Aminations of C(sp3)−H Bonds in Alkylaryl Azides

IT Alt, C Guttroff, B Plietker - Angewandte Chemie International …, 2017 - Wiley Online Library
Iron‐Catalyzed Intramolecular Aminations of C(sp3)−H Bonds in Alkylaryl Azides - Alt - 2017 -
Angewandte Chemie International Edition - Wiley Online Library Skip to Article Content Skip to …

Iron‐Catalyzed Decarboxylative (4+ 1) Cycloadditions: Exploiting the Reactivity of Ambident Iron‐Stabilized Intermediates

Q Wang, X Qi, LQ Lu, TR Li, ZG Yuan… - Angewandte …, 2016 - Wiley Online Library
The first example of iron‐catalyzed decarboxylative (4+ 1) cycloaddition reactions is
described in this publication. By using this method, a wide range of functionalized indoline …

Organocatalytic Cloke–Wilson Rearrangement: DABCO-catalyzed ring expansion of cyclopropyl ketones to 2, 3-dihydrofurans

J Zhang, Y Tang, W Wei, Y Wu, Y Li, J Zhang… - Organic …, 2017 - ACS Publications
An organocatalytic Cloke–Wilson rearrangement of cyclopropyl ketones to 2, 3-
dihydrofurans is exploited utilizing the homoconjugate addition process. With 1, 4 …