A DFT study on NHC-catalyzed intramolecular aldehyde–ketone crossed-benzoin reaction: mechanism, regioselectivity, stereoselectivity, and role of NHC

DFT Study on the Mechanism and Stereoselectivity of NHC-Catalyzed Synthesis of Substituted Trifluoromethyl Dihydropyranones with Contiguous Stereocenters

(2016) Xiaoli Zhang et al.   JOURNAL OF ORGANIC CHEMISTRY

Asymmetric Desymmetrization of 1,3-Diketones via Intramolecular Benzoin Reaction

(2016) Yuanzhen Li et al.   JOURNAL OF ORGANIC CHEMISTRY

DFT perspective toward [3 + 2] annulation reaction of enals with α-ketoamides through NHC and Brønsted acid cooperative catalysis: mechanism, stereoselectivity, and role of NHC

(2016) Yang Wang et al.   Organic Chemistry Frontiers

Insights into the Unexpected Chemoselectivity for the N-Heterocyclic Carbene-Catalyzed Annulation Reaction of Allenals with Chalcones

(2015) Yan Qiao et al.   JOURNAL OF ORGANIC CHEMISTRY

Origin of Chemoselectivity in N-Heterocyclic Carbene Catalyzed Cross-Benzoin Reactions: DFT and Experimental Insights

(2015) Steven M. Langdon et al.   JOURNAL OF ORGANIC CHEMISTRY

Enantioselective Synthesis of Chromanones Bearing Quaternary Substituted Stereocenters Catalyzed by (1R)-Camphor-Derived N-Heterocyclic Carbenes

(2015) Zbigniew Rafiński et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical investigation on the chemoselective N-heterocyclic carbene-catalyzed cross-benzoin reactions

(2015) Tao Liu et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

N-Heterocyclic carbene-catalyzed annulation of cyclic β-enamino esters with enals: access to functionalized indolo[2,3-a]quinolizidines

(2015) Shihe Hu et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Mechanisms and stereoselectivities of the Rh(i)-catalyzed carbenoid carbon insertion reaction of benzocyclobutenol with diazoester

(2015) Yanyan Wang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Mechanistic Studies on Stereoselective Organocatalytic Direct β-C–H Activation in an Aliphatic Chain by Chiral N-Heterocyclic Carbenes

(2015) Yernaidu Reddi et al.   ACS Catalysis

N-Heterocyclic Carbene (NHC)-Catalyzed sp3 β-C–H Activation of Saturated Carbonyl Compounds: Mechanism, Role of NHC, and Origin of Stereoselectivity

(2015) Yanyan Wang et al.   ACS Catalysis

Annuloselectivity and stereochemistry in the sulfa-Staudinger cycloadditions of cyclic imines

(2015) Zhanhui Yang et al.   RSC Advances

Mechanism of Pd-catalyzed C(sp3)–H activation of aliphatic amines: an insight from DFT calculations

(2015) Ye Zhang et al.   RSC Advances

Mechanistic and stereoselectivity study for the reaction of trifluoropyruvates with arylpropenes catalyzed by a cationic Lewis acid rhodium complex

(2015) Yang Wang et al.   RSC Advances

Theoretical investigation of gold-catalyzed oxidative Csp3–Csp2 bond formation via aromatic C–H activation

(2015) Cuihuan Geng et al.   RSC Advances

A quantum mechanical study of the mechanism and stereoselectivity of the N-heterocyclic carbene catalyzed [4 + 2] annulation reaction of enals with azodicarboxylates

(2015) Yang Wang et al.   Organic Chemistry Frontiers

Chromone: A Valid Scaffold in Medicinal Chemistry

(2014) Alexandra Gaspar et al.   CHEMICAL REVIEWS

DFT Study on the Mechanisms and Stereoselectivities of the [4 + 2] Cycloadditions of Enals and Chalcones Catalyzed by N-Heterocyclic Carbene

(2014) Zhenyu Li et al.   JOURNAL OF ORGANIC CHEMISTRY

DFT Study on the Mechanisms and Diastereoselectivities of Lewis Acid-Promoted Ketene–Alkene [2 + 2] Cycloadditions: What is the Role of Lewis Acid in the Ketene and C = X (X = O, CH2, and NH) [2 + 2] Cycloaddition Reactions?

(2014) Yang Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

N-Heterocyclic Carbene-Catalyzed [3+4] Cycloaddition and Kinetic Resolution of Azomethine Imines

(2014) Ming Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A theoretical study on the mechanisms of the reactions between 1,3-dialkynes and ammonia derivatives for the formation of five-membered N-heterocycles

(2014) Yang Wang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Cooperative N-heterocyclic carbene (NHC)–Lewis acid-mediated regioselective umpolung formal [3 + 2] annulations of alkynyl aldehydes with isatins

(2014) Yu Zhang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

DFT study on the reaction mechanisms and stereoselectivities of NHC-catalyzed [2 + 2] cycloaddition between arylalkylketenes and electron-deficient benzaldehydes

(2014) Mengmeng Zhang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

N-Heterocyclic Carbene/Lewis Acid Strategy for the Stereoselective Synthesis of Spirocyclic Oxindole–Dihydropyranones

(2014) Zhaoxin Xiao et al.   ORGANIC LETTERS

N-Heterocyclic Carbene-Catalyzed Chemoselective Cross-Aza-Benzoin Reaction of Enals with Isatin-Derived Ketimines: Access to Chiral Quaternary Aminooxindoles

(2014) Jianfeng Xu et al.   ORGANIC LETTERS

NHC-catalyzed homoenolate reaction of enals and nitroalkenes: computational study of mechanism, chemoselectivity and stereoselectivity

(2014) Qi Zhang et al.   Organic Chemistry Frontiers

On the nature of Parr functions to predict the most reactive sites along organic polar reactions

(2013) Eduardo Chamorro et al.   CHEMICAL PHYSICS LETTERS

DFT Investigation on Mechanisms and Stereoselectivities of [2 + 2 + 2] Multimolecular Cycloaddition of Ketenes and Carbon Disulfide Catalyzed by N-Heterocyclic Carbenes

(2013) Wen-Jing Zhang et al.   JOURNAL OF ORGANIC CHEMISTRY

Why Do Five-Membered Heterocyclic Compounds Sometimes Not Participate in Polar Diels–Alder Reactions?

(2013) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

A Dual Lewis Base Activation Strategy for Enantioselective Carbene-Catalyzed Annulations

(2013) Javier Izquierdo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

N-Heterocyclic Carbene Catalyzed Asymmetric Intermolecular Stetter Reaction: Origin of Enantioselectivity and Role of Counterions

(2013) Rositha Kuniyil et al.   ORGANIC LETTERS

cis-Enals in N-heterocyclic carbene-catalyzed reactions: distinct stereoselectivity and reactivity

(2013) Xingkuan Chen et al.   Chemical Science

N-Heterocyclic Carbene-Catalyzed Enantioselective Intramolecular N-Tethered Aldehyde–Ketone Benzoin Reactions

(2013) Min-Qiang Jia et al.   ACS Catalysis

Construction of Contiguous Tetrasubstituted Carbon Stereocenters by Intramolecular Crossed Benzoin Reactions Catalyzed by N-Heterocyclic Carbene (NHC) Organocatalyst

(2012) Tadashi Ema et al.   ADVANCED SYNTHESIS & CATALYSIS

Recent density functional theory model calculations of drug metabolism by cytochrome P450

(2012) Dongmei Li et al.   COORDINATION CHEMISTRY REVIEWS

Theoretical Investigations toward the [4 + 2] Cycloaddition of Ketenes with N-Benzoyldiazenes Catalyzed by N-Heterocyclic Carbenes: Mechanism and Enantioselectivity

(2012) Wenjing Zhang et al.   JOURNAL OF ORGANIC CHEMISTRY

Oxyanion Steering and CH−π Interactions as Key Elements in an N-Heterocyclic Carbene-Catalyzed [4 + 2] Cycloaddition

(2012) Scott E. Allen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fundamental Reaction Pathway and Free Energy Profile for Inhibition of Proteasome by Epoxomicin

(2012) Donghui Wei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

N-heterocyclic carbene-catalyzed [4 + 2] cycloaddition of ketenes and 3-aroylcoumarins: highly enantioselective synthesis of dihydrocoumarin-fused dihydropyranones

(2012) Teng-Yue Jian et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Origin of Stereoselectivity in a Chiral N-Heterocyclic Carbene-Catalyzed Desymmetrization of Substituted Cyclohexyl 1,3-Diketones

(2012) Yernaidu Reddi et al.   ORGANIC LETTERS

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

Designing N-Heterocyclic Carbenes: Simultaneous Enhancement of Reactivity and Enantioselectivity in the Asymmetric Hydroacylation of Cyclopropenes

(2011) Fan Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Highly Enantioselective Synthesis of α-Amino Acid Derivatives by an NHC-Catalyzed Intermolecular Stetter Reaction

(2011) Thierry Jousseaume et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enantioselective [2+2+2] cycloaddition of ketenes and carbon disulfide catalyzed by N-heterocyclic carbenes

(2011) Xiao-Na Wang et al.   CHEMICAL COMMUNICATIONS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Thermal and Enzymatic Taxifolin–Alphitonin Rearrangement

(2011) Paul W. Elsinghorst et al.   JOURNAL OF NATURAL PRODUCTS

Mechanistic Insights on N-Heterocyclic Carbene-Catalyzed Annulations: The Role of Base-Assisted Proton Transfers

(2011) Pragya Verma et al.   JOURNAL OF ORGANIC CHEMISTRY

N-Heterocyclic Carbene-Catalyzed (4 + 2) Cycloaddition/Decarboxylation of Silyl Dienol Ethers with α,β-Unsaturated Acid Fluorides

(2011) Sarah J. Ryan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

N-Heterocyclic Carbene and Brønsted Acid Cooperative Catalysis: Asymmetric Synthesis oftrans-γ-Lactams

(2011) Xiaodan Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Mechanism of Cytochrome P450 for 5′-Hydroxylation of Nicotine: Fundamental Reaction Pathways and Stereoselectivity

(2011) Dongmei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

N-Heterocyclic Carbene (NHC)-Catalyzed Intermolecular Hydroacylation of Cyclopropenes

(2011) Xavier Bugaut et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

NHC-Catalyzed/Titanium(IV)−Mediated Highly Diastereo- and Enantioselective Dimerization of Enals

(2011) Daniel T. Cohen et al.   ORGANIC LETTERS

NHC-Catalyzed Enantioselective [2 + 2] and [2 + 2 + 2] Cycloadditions of Ketenes with Isothiocyanates

(2011) Xiao-Na Wang et al.   ORGANIC LETTERS

Enantioselective [4+2] cycloaddition of ketenes and 1-azadienes catalyzed by N-heterocyclic carbenes

(2010) Teng-Yue Jian et al.   CHEMICAL COMMUNICATIONS

A DFT study on enantioselective synthesis of aza-β-lactams via NHC-catalyzed [2+2] cycloaddition of ketenes with diazenedicarboxylates

(2010) Donghui Wei et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Enantioselective Synthesis of Indole-Fused Dihydropyranones via Catalytic Cycloaddition of Ketenes and 3-Alkylenyloxindoles

(2010) Hui Lv et al.   JOURNAL OF ORGANIC CHEMISTRY

Enantioselective formal [2+2] cycloaddition of ketenes with nitroso compounds catalyzed by N-heterocyclic carbenes

(2010) Tong Wang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Understanding the mechanism of stereoselective synthesis of cyclopentenes via N-heterocyclic carbene catalyzed reactions of enals with enones

(2010) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

An Analysis of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of BenzonitrileN-Oxides Based on Global and Local Electrophilicity and Nucleophilicity Indices

(2009) Luis R. Domingo et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Toward an Understanding of the Unexpected Regioselective Hetero-Diels−Alder Reactions of Asymmetric Tetrazines with Electron-Rich Ethylenes: A DFT Study†

(2009) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Enantioselective Synthesis of Aza-β-lactams via NHC-Catalyzed [2 + 2] Cycloaddition of Ketenes with Diazenedicarboxylates

(2009) Xue-Liang Huang et al.   JOURNAL OF ORGANIC CHEMISTRY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Enantioselective Synthesis of β-Trifluoromethyl-β-lactones via NHC-Catalyzed Ketene−Ketone Cycloaddition Reactions

(2009) Xiao-Na Wang et al.   ORGANIC LETTERS

Stereoselective Synthesis of Bicyclic Tertiary Alcohols with Quaternary Stereocenters via Intramolecular Crossed Benzoin Reactions Catalyzed byN-Heterocyclic Carbenes

(2009) Tadashi Ema et al.   ORGANIC LETTERS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

d-Camphor-derived triazolium salts for catalytic intramolecular crossed aldehyde–ketone benzoin reactions

(2008) Yi Li et al.   CHEMICAL COMMUNICATIONS

A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions

(2008) Patricia Pérez et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Understanding the Participation of Quadricyclane as Nucleophile in Polar [2σ + 2σ + 2π] Cycloadditions toward Electrophilic π Molecules

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels−Alder Reactions. A Density Functional Theory Study

(2008) Luis R. Domingo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chiral N-Heterocyclic Carbene Catalyzed Staudinger Reaction of Ketenes with Imines:  Highly Enantioselective Synthesis ofN-Boc β-Lactams

(2007) Yan-Rong Zhang et al.   ORGANIC LETTERS