Probing Reaction Mechanism of [1,5]‐Migration in Pyrrolium and Pyrrole Derivatives: Activation of a Stronger Bond in Electropositive Groups Becomes Easier

Dual Aromaticity in Both the T0 and S1 States: Osmapyridinium with Phosphonium Substituents

(2019) Ting Shen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis, Structures and Properties of C(sp 2 )‐Centered Homo‐ and Hetero‐Nuclear Gold Complexes

(2019) Cui‐Cui Li et al.   CHINESE JOURNAL OF CHEMISTRY

Rational Design of a Carbon-Boron Frustrated Lewis Pair for Metal-free Dinitrogen Activation

(2019) Jun Zhu   Chemistry-An Asian Journal

Nanomachines and Other Caps on Mesoporous Silica Nanoparticles for Drug Delivery

(2019) Wei Chen et al.   ACCOUNTS OF CHEMICAL RESEARCH

Aromaticity‐promoted C−F Bond Activation in Rhodium Complex: A Facile Tautomerization

(2019) Ting Shen et al.   Chemistry-An Asian Journal

Selective ortho C−H Cyanoalkylation of (Diacetoxyiodo)arenes through [3,3]-Sigmatropic Rearrangement

(2018) Junsong Tian et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Probing the Most Aromatic and Antiaromatic Pyrrolium Rings by Maximizing Hyperconjugation and Push-Pull Effect

(2018) Tingting Sun et al.   Chemistry-An Asian Journal

Predicting an unconventional facile route to metallaanthracenes

(2018) Ke An et al.   DALTON TRANSACTIONS

Gold-Catalyzed Oxidative Coupling of Terminal Alkynes and Borane Adducts: Efficient Synthesis of α-Boryl Ketones

(2018) Ji-Min Yang et al.   ACS Catalysis

σ-Aromaticity in a Fully Unsaturated Ring

(2018) Jingjing Wu et al.   Chemistry-An Asian Journal

Probing the Strongest Aromatic Cyclopentadiene Ring by Hyperconjugation

(2018) Qiong Xie et al.   ORGANOMETALLICS

An isolable catenane consisting of two Möbius conjugated nanohoops

(2018) Yang-Yang Fan et al.   Nature Communications

Hyperconjugative Aromaticity and Antiaromaticity Control the Reactivities and π-Facial Stereoselectivities of 5-Substituted Cyclopentadiene Diels–Alder Cycloadditions

(2018) Brian J. Levandowski et al.   JOURNAL OF ORGANIC CHEMISTRY

Probing Hyperconjugative Aromaticity of Monosubstituted Cyclopentadienes

(2018) Qiong Xie et al.   Asian Journal of Organic Chemistry

Well-defined dinuclear silver phosphine complexes based on nitrogen donor ligand and their high efficient catalysis for A 3 -coupling reaction

(2017) Jing-Jing Chen et al.   INORGANICA CHIMICA ACTA

Carbanion Translocations via Intramolecular Proton Transfers: A Quantum Chemical Study

(2017) Yi Wang et al.   JOURNAL OF ORGANIC CHEMISTRY

Bimodal Evans–Polanyi Relationships in Dioxirane Oxidations of sp3 C–H: Non-perfect Synchronization in Generation of Delocalized Radical Intermediates

(2017) Fengjiao Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic asymmetric trifluoromethylthiolation via enantioselective [2,3]-sigmatropic rearrangement of sulfonium ylides

(2017) Zhikun Zhang et al.   Nature Chemistry

New types of Cu and Ag clusters supported by the pyrrole-based NNN-pincer type ligand

(2017) Oishi Jana et al.   NEW JOURNAL OF CHEMISTRY

Synthesis and Characterization of Rare-Earth Metal Complexes Supported by 2-Imino or Amino Appended Indolyl Ligands with Diverse Hapticities: Tunable Selective Catalysis for Isoprene Polymerization

(2017) Guangchao Zhang et al.   ORGANOMETALLICS

New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry

(2016) Xinhao Zhang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Unexpected higher stabilisation of two classical antiaromatic frameworks with a ruthenium fragment compared to the osmium counterpart: origin probed by DFT calculations

(2016) Jingjing Wu et al.   CHEMICAL COMMUNICATIONS

Intramolecular 1,5-H transfer reaction of aryl iodides through visible-light photoredox catalysis: a concise method for the synthesis of natural product scaffolds

(2016) Jian-Qiang Chen et al.   CHEMICAL COMMUNICATIONS

Effect of Ring Size and Migratory Groups on [1,n] Suprafacial Shift Reactions. Confirmation of Aromatic and Antiaromatic Transition-State Character by Ring-Current Analysis

(2016) Joseph Clarke et al.   JOURNAL OF ORGANIC CHEMISTRY

Intermolecular Homopropargyl Alcohol Addition to Alkyne and a Sequential 1,6-Enyne Cycloisomerization with Triazole-Gold Catalyst

(2016) Seyedmorteza Hosseyni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hyperconjugative, Secondary Orbital, Electrostatic, and Steric Effects on the Reactivities and Endo and Exo Stereoselectivities of Cyclopropene Diels–Alder Reactions

(2016) Brian J. Levandowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of tetra- and octa-aurated heteroaryl complexes towards probing aromatic indoliums

(2016) Jun Yuan et al.   Nature Communications

Expanding the (cross-)hyperconjugation of 1,4-disilacyclohexa-2,5-dienes to larger monomers and oligomers: a computational investigation

(2016) Aleksandra V. Denisova et al.   RSC Advances

Probing the Origin of Challenge of Realizing Metallaphosphabenzenes: Unfavorable 1,2-Migration in Metallapyridines Becomes Feasible in Metallaphosphabenzenes

(2016) Jingjing Wu et al.   Scientific Reports

A Stimuli-Responsive Rotaxane-Gold Catalyst: Regulation of Activity and Diastereoselectivity

(2015) Marzia Galli et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Triplet State Aromaticity: NICS Criterion, Hyperconjugation, and Charge Effects

(2015) Hongchao Sun et al.   Chemistry-An Asian Journal

Theoretical Analysis of Reactivity Patterns in Diels–Alder Reactions of Cyclopentadiene, Cyclohexadiene, and Cycloheptadiene with Symmetrical and Unsymmetrical Dienophiles

(2015) Brian J. Levandowski et al.   JOURNAL OF ORGANIC CHEMISTRY

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rh(II)-Catalyzed [2,3]-Sigmatropic Rearrangement of Sulfur Ylides Derived from Cyclopropenes and Sulfides

(2015) Hang Zhang et al.   ORGANIC LETTERS

The phosphaethynolate anion reacts with unsaturated bonds: DFT investigations into [2+2], [3+2] and [4+2] cycloadditions

(2014) Liu Liu et al.   CHEMICAL COMMUNICATIONS

Impact of Ground- and Excited-State Aromaticity on Cyclopentadiene and Silole Excitation Energies and Excited-State Polarities

(2014) Kjell Jorner et al.   CHEMISTRY-A EUROPEAN JOURNAL

Asymmetric Tandem 1,5-Hydride Shift/Ring Closure for the Synthesis of Chiral Spirooxindole Tetrahydroquinolines

(2014) Weidi Cao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums

(2014) Congqing Zhu et al.   Nature Communications

Mechanistic Insight into the CO2Capture by Amidophosphoranes: Interplay of the Ring Strain and thetransInfluence Determines the Reactivity of the Frustrated Lewis Pairs

(2013) Jun Zhu et al.   Chemistry-An Asian Journal

Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

(2013) Karunakaran Remya et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Substituent Effects on “Hyperconjugative” Aromaticity and Antiaromaticity in Planar Cyclopolyenes

(2013) Israel Fernández et al.   ORGANIC LETTERS

Interconversion of Metallanaphthalynes and Indenylidene Complexes: A DFT Prediction

(2013) Jinglan Fan et al.   ORGANOMETALLICS

Charge transfer through cross-hyperconjugated versus cross-π-conjugated bridges: an intervalence charge transfer study

(2013) Erik Göransson et al.   Chemical Science

Why Cyclooctatetraene Is Highly Stabilized: The Importance of “Two-Way” (Double) Hyperconjugation

(2012) Judy I. Wu et al.   Journal of Chemical Theory and Computation

Polyaromatic Ribbons from Oligo-Alkynes via Selective Radical Cascade: Stitching Aromatic Rings with Polyacetylene Bridges

(2012) Philip M. Byers et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Why Do Two π-Electron Four-Membered Hückel Rings Pucker?

(2012) William C. McKee et al.   ORGANIC LETTERS

Nonstatistical Dynamics in Unlikely Places: [1,5] Hydrogen Migration in Chemically Activated Cyclopentadiene

(2011) Lawrence M. Goldman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Supramolecular Control on Chemo- and Regioselectivity via Encapsulation of (NHC)-Au Catalyst within a Hexameric Self-Assembled Host

(2011) Alessandra Cavarzan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hyperconjugation

(2011) Igor V. Alabugin et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The role of hyperconjugative π-aromaticity in the enhanced acidity of methyl-, silyl and germylcyclopentadienes

(2010) Alberto González-Castrillo et al.   MOLECULAR PHYSICS

Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect

(2010) Yirong Mo   Nature Chemistry

Why Is Copper(I) Complex More Competent Than Dirhodium(II) Complex in Catalytic Asymmetric O−H Insertion Reactions? A Computational Study of the Metal Carbenoid O−H Insertion into Water

(2009) Yong Liang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable 5-Substituted Cyclopentadienes for the Diels-Alder Cycloaddition and their Application to the Synthesis of Palau'amine

(2008) Jonathan Hudon et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Oxygenation of alkylzinc complexes with pyrrolylketiminate ligand: access to alkylperoxide versusoxo-encapsulated complexes

(2008) Janusz Lewiński et al.   CHEMICAL COMMUNICATIONS