Literature DB >> 19235191

Dynamics of 1,3-dipolar cycloaddition reactions of diazonium betaines to acetylene and ethylene: bending vibrations facilitate reaction.

Lai Xu1, Charles E Doubleday, K N Houk.   

Abstract

Getting the bends: The dynamics of 1,3-dipolar cycloaddition reactions have been explored by decomposing transition vector, quasi-classical trajectories, and single trajectories. Dipole bending (see picture) makes the largest contribution to the TS distortion energy and constitutes the major part of transition-state distortion energy in the favored concerted pathway.

Entities:  

Year:  2009        PMID: 19235191     DOI: 10.1002/anie.200805906

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN: 1433-7851            Impact factor:   15.336


  12 in total

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

Authors:  Kersey Black; Peng Liu; Lai Xu; Charles Doubleday; Kendall N Houk
Journal:  Proc Natl Acad Sci U S A       Date:  2012-07-02       Impact factor: 11.205

2.  Stereoinduction by distortional asymmetry.

Authors:  Robert V Kolakowski; Lawrence J Williams
Journal:  Nat Chem       Date:  2010-02-28       Impact factor: 24.427

3.  Transition state analysis: Bent out of shape.

Authors:  George L Barnes; William L Hase
Journal:  Nat Chem       Date:  2009-05       Impact factor: 24.427

Review 4.  Perspective: chemical dynamics simulations of non-statistical reaction dynamics.

Authors:  Xinyou Ma; William L Hase
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2017-04-28       Impact factor: 4.226

5.  Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis.

Authors:  Diana Yepes; Jorge I Martínez-Araya; Pablo Jaque
Journal:  J Mol Model       Date:  2017-12-29       Impact factor: 1.810

Review 6.  Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review.

Authors:  Tayebeh Hosseinnejad; Bahareh Fattahi; Majid M Heravi
Journal:  J Mol Model       Date:  2015-09-18       Impact factor: 1.810

7.  Neural Networks for the Prediction of Organic Chemistry Reactions.

Authors:  Jennifer N Wei; David Duvenaud; Alán Aspuru-Guzik
Journal:  ACS Cent Sci       Date:  2016-10-14       Impact factor: 14.553

8.  Mechanisms and Dynamics of Synthetic and Biosynthetic Formation of Delitschiapyrones: Solvent Control of Ambimodal Periselectivity.

Authors:  Yike Zou; K N Houk
Journal:  J Am Chem Soc       Date:  2021-07-23       Impact factor: 16.383

9.  Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry.

Authors:  Riccardo Petraglia; Adrien Nicolaï; Matthew D Wodrich; Michele Ceriotti; Clemence Corminboeuf
Journal:  J Comput Chem       Date:  2015-07-31       Impact factor: 3.376

10.  Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models.

Authors:  Bowen Liu; Bharath Ramsundar; Prasad Kawthekar; Jade Shi; Joseph Gomes; Quang Luu Nguyen; Stephen Ho; Jack Sloane; Paul Wender; Vijay Pande
Journal:  ACS Cent Sci       Date:  2017-09-05       Impact factor: 18.728

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