Revisiting the concept of the (a)synchronicity of diels-alder reactions based on the dynamics of quasiclassical trajectories

Dynamic Effects Dictate the Mechanism and Selectivity of Dehydration-Rearrangement Reactions of Protonated Alcohols [Me2(R)CCH(OH2)Me]+(R=Me, Et,iPr) in the Gas Phase

(2014) Miguel A. F. de Souza  et al.   CHEMISTRY-A EUROPEAN JOURNAL

Lifetimes of carbocations encountered along reaction coordinates for terpene formation

(2014) Ryan P. Pemberton et al.   Chemical Science

Electron–Nuclear Motion in the Cope Rearrangement of Semibullvalene: Ever Synchronous?

(2013) Timm Bredtmann et al.   Journal of Chemical Theory and Computation

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

(2013) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of the F− + CH3Cl → Cl− + CH3F SN2 reaction on a chemically accurate potential energy surface

(2013) István Szabó et al.   Chemical Science

Selectivity and Mechanisms Driven by Reaction Dynamics: The Case of the Gas-Phase OH– + CH3ONO2 Reaction

(2012) Miguel A. F. de Souza et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of the synchronicity in bond formation in polar Diels–Alder reactions: an ELF analysis of the reaction between cyclopentadiene and tetracyanoethylene

(2012) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

(2012) K. Black et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

(2012) Manikandan Paranjothy et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ab Initio direct classical trajectory investigation on the SN2 reaction of F− with NH2F: Nonstatistical central barrier recrossing dynamics

(2011) Feng Yu   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

(2011) Matthew R. Siebert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics of Carbene Cycloadditions

(2011) Lai Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Do we fully understand what controls chemical selectivity?

(2011) Julia Rehbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of 1,3-Dipolar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity

(2010) Lai Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

[4 + 2] Cycloaddition Reactions Catalyzed by a Chiral Oxazaborolidinium Cation. Reaction Rates and Diastereo-, Regio-, and Enantioselectivity Depend on Whether Both Bonds Are Formed Simultaneously

(2010) Santanu Mukherjee et al.   ORGANIC LETTERS

Dynamics of 1,3-Dipolar Cycloaddition Reactions of Diazonium Betaines to Acetylene and Ethylene: Bending Vibrations Facilitate Reaction

(2009) Lai Xu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recrossing and Dynamic Matching Effects on Selectivity in a Diels-Alder Reaction

(2009) Zhihong Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Significance of Nonstatistical Dynamics in Organic Reaction Mechanisms: Time-Dependent Stereoselectivity in Cyclopentyne−Alkene Cycloadditions

(2009) David R. Glowacki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics and the Failure of Transition State Theory in Alkene Hydroboration

(2009) Yatsandra Oyola et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A direct dynamics study of protonated alcohol dehydration and the Diels-Alder reaction

(2009) Marcus V. P. dos Santos et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Bifurcations on Potential Energy Surfaces of Organic Reactions

(2008) Daniel H. Ess et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology

(2008) Victor Polo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evidence for Nonstatistical Dynamics in the Wolff Rearrangement of a Carbene

(2008) Aviva E. Litovitz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Control Elements in Dynamically Determined Selectivity on a Bifurcating Surface

(2008) Jacqueline B. Thomas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY