Computational studies of synthetically relevant homogeneous organometallic catalysis involving Ni, Pd, Ir, and Rh: an overview of commonly employed DFT methods …

T Sperger, IA Sanhueza, I Kalvet… - Chemical …, 2015 - ACS Publications
The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …

Automated transition state search and its application to diverse types of organic reactions

LD Jacobson, AD Bochevarov, MA Watson… - Journal of chemical …, 2017 - ACS Publications
Transition state search is at the center of multiple types of computational chemical
predictions related to mechanistic investigations, reactivity and regioselectivity predictions …

Rh-Catalyzed [4+ 1] Reaction of Cyclopropyl-Capped Dienes (but not Common Dienes) and Carbon Monoxide: Reaction Development and Mechanistic Study

Y Yang, HX Li, TY Zhu, ZY Zhang… - Journal of the American …, 2023 - ACS Publications
Transition-metal-catalyzed [4+ 1] reaction of dienes and carbon monoxide (CO) is the most
straightforward and easily envisioned cyclization for the synthesis of five-membered …

Enantioselective [4+ 1] annulation reactions of α-substituted ammonium ylides to construct spirocyclic oxindoles

PF Zheng, Q Ouyang, SL Niu, L Shuai… - Journal of the …, 2015 - ACS Publications
Ammonium ylides have a long history in organic synthesis, but their application in
asymmetric catalysis is still underdeveloped in regard to both substrate scope and reaction …

Redox control of aluminum ring-opening polymerization: a combined experimental and DFT investigation

J Wei, MN Riffel, PL Diaconescu - Macromolecules, 2017 - ACS Publications
The synthesis, characterization, and reactivity of an aluminum alkoxide complex supported
by a ferrocene-based ligand,(thiolfan*) Al (O t Bu)(1 red, thiolfan*= 1, 1′-di (2, 4-di-tert-butyl …

A diversity-oriented synthesis of bioactive benzanilides via a regioselective C (sp 2)–H hydroxylation strategy

YH Sun, TY Sun, YD Wu, X Zhang, Y Rao - Chemical Science, 2016 - pubs.rsc.org
A diversity-oriented synthesis of bioactive benzanilides via C (sp2)–H hydroxylation has
been studied. Different regioselectivity was observed with Ru (II) and Pd (II) catalysts. The …

Three-component borylallenylation of alkynes: Access to densely boryl-substituted ene-allenes

SH Yu, TJ Gong, Y Fu - Organic letters, 2020 - ACS Publications
Ene-allenes serve as versatile building blocks in organic synthesis, and the development of
their efficient preparation is valuable. Herein the synthesis of boryl-substituted ene-allenes …

A comparison of gallium and indium alkoxide complexes as catalysts for ring-opening polymerization of lactide

AB Kremer, RJ Andrews, MJ Milner, XR Zhang… - Inorganic …, 2017 - ACS Publications
The impact of the metal size and Lewis acidity on the polymerization activity of group 13
metal complexes was studied, and it was shown that, within the same ligand family, indium …

A Lewis Acid-Controlled Enantiodivergent Epoxidation of Aldehydes

A Mohammadlou, C Joshi, BP Smith, L Zheng… - ACS …, 2023 - ACS Publications
Two epoxidation catalysts, one of which consists of two VANOL ligands and an aluminum
and the other that consists of two VANOL ligands and a boron, were compared. Both …

Computational Investigations of the Effects of N-Heterocyclic Carbene Ligands on the Mechanism, Reactivity, and Regioselectivity of Rh-Catalyzed Hydroborations

H Shao, Y Wang, CW Bielawski, P Liu - ACS Catalysis, 2020 - ACS Publications
Density functional theory calculations were performed to study the effects of N-heterocyclic
carbene (NHC) ligands on the Rh-catalyzed hydroboration of styrene and to identify factors …