Journal ArticleDOI
Predicting the origin of selectivity in NHC-catalyzed ring opening of formylcyclopropane: a theoretical investigation
TLDR
In this paper, the authors investigated the origin of selectivity in the N-heterocyclic carbene (NHC)-catalyzed transformation of formylcyclopropane with an alkylidene oxindole.About:
This article is published in Catalysis Science & Technology.The article was published on 2021-01-19. It has received 23 citations till now. The article focuses on the topics: Oxindole & Chemoselectivity.read more
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Solving oxygen embrittlement of refractory high-entropy alloy via grain boundary engineering
Zheng Dao Wang,Honghui Wu,Yuan Yuan Wu,Hailong Huang,Xiangyu Zhu,Yingjie Zhang,Huihui Zhu,Xiaoyuan Yuan,Qiang Chen,Shudao Wang,Xiongjun Liu,Hui Wang,Suihe Jiang,Moon J. Kim,Zhaoping Lu +14 more
TL;DR: In this paper , a grain boundary engineering with the addition of either metalloid B or C was proposed to solve the room-temperature brittleness of Refractory High-entropy Alloys (RHEAs).
Journal ArticleDOI
Insights into the chiral sulfide/selenide-catalyzed electrophilic carbothiolation of alkynes: mechanism and origin of axial chirality
TL;DR: In this article, density functional theory calculations were performed for systematically studying the bifunctional sulfide/selenide-catalyzed construction of an axially chiral amino sulfide vinyl arene with ortho-alkynylaryl amine and electrophilic sulfur reagent as substrates.
Journal ArticleDOI
Theoretical study of the NHC-catalyzed C–S bond cleavage and reconstruction reaction: mechanism, stereoselectivity, and role of catalysts
TL;DR: A theoretical study of the mechanism of the N-heterocyclic carbene (NHC)-catalyzed C-S bond cleavage and reconstruction reaction of unsaturated thioesters was conducted using density functional theory as mentioned in this paper.
Journal ArticleDOI
Unraveling the mechanism and substituent effects on the N-heterocyclic carbene-catalyzed transformation reaction of enals and imines
TL;DR: In this article , an intramolecular hydrogen bond-promoted activation of imines represents a new strategy in annulation reactions catalyzed by N-heterocyclic carbenes (NHCs).
Journal ArticleDOI
From imines to amides <i>via</i> NHC-mediated oxidation
TL;DR: An efficient construction of amides through NHC-mediated oxidation of imines is described in this article , which has the advantages of wide scope, fast assembly and high yield, and can avoid the use of coupling agents such as HATU, DCC, etc.
References
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Journal ArticleDOI
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Vincenzo Barone,Maurizio Cossi +1 more
TL;DR: In this paper, a new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented, which allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered.
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Density functionals with broad applicability in chemistry.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: This Account compared the performance of the M06-class functionals and one M05-class functional (M05-2X) to that of some popular functionals for diverse databases and their performance on several difficult cases.
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Prediction on the Origin of Selectivities in Base-controlled Switchable NHC-catalyzed Transformations.
Yang Wang,Lingbo Qu,Donghui Wei +2 more