Corpus ID: 103615688

Characterization of γ-Butyrolactone Rings: A Computational and Toxicological Study

  title={Characterization of $\gamma$-Butyrolactone Rings: A Computational and Toxicological Study},
  author={D. Kidd},


Ballbot-type motion of N-heterocyclic carbenes on gold surfaces.
An understanding of the microscopic mechanism behind the high mobility observed for NHCs is provided, which allows a complementary surface-assisted synthesis of dimeric and hitherto unknown trimeric NHC gold complexes on the surface. Expand
Origin of Stereoselectivity in Cooperative Asymmetric Catalysis Involving N-Heterocyclic Carbenes and Lewis Acids toward the Synthesis of Spirooxindole Lactone
An increasing number of examples are now being reported that use chiral N-heterocyclic carbenes (NHCs) in conjunction with Lewis acids to enhance catalytic potential. Herein, we provide molecularExpand
Insights into N-Heterocyclic Carbene-Catalyzed [4+2] Annulation Reaction of Enals with Nitroalkenes: Mechanisms, Origin of Chemo- and Stereoselectivity, and Role of Catalyst.
In this paper, density functional theory (DFT) calculations have been employed to investigate the detailed mechanisms, origin of chemo- and stereoselectivity, and role of catalyst for the reaction ofExpand
Nickel N-Heterocyclic Carbene-Catalyzed C–Heteroatom Bond Formation, Reduction, and Oxidation: Reactions and Mechanistic Aspects
The chemistry of nickel N-heterocyclic carbene species has blossomed at the beginning of this century with a particularly rapid acceleration in the last 5 years, as indicated by the fact that moreExpand
Theoretical investigations of the reaction between 1,4-dithiane-2,5-diol and azomethine imines: mechanisms and diastereoselectivity.
In the present study, mechanistic insights into the domino reaction between 1,4-dithiane-2,5-diol and azomethine imines were derived from the computational study with B3LYP and M06-2X functionals. OnExpand
Water in N-heterocyclic carbene-assisted catalysis.
An overview of N-heterocyclic carbenes
A concise overview of N-heterocyclic carbenes in modern chemistry is provided, summarizing their general properties and uses and highlighting how these features are being exploited in a selection of pioneering recent studies. Expand
DFT study on the mechanisms and stereoselectivities of the [4 + 2] cycloadditions of enals and chalcones catalyzed by N-heterocyclic carbene.
The computational results demonstrate that the [4 + 2] cycloaddition is the rate-d determining and stereoselectivity-determining step and the energy barrier for the SS configurational channel is the lowest one, indicating the SS configuration should be the main product, which is in agreement with experiment. Expand
NHC-catalyzed reactions of enals with water as a solvent
Water is demonstrated as a suitable solvent for NHC-catalyzed reactions of enals. The use of D2O as a solvent allows for the effective incorporation of deuterium isotopes into organic molecules.