Literature DB >> 18752237

Sources of error in DFT computations of C-C bond formation thermochemistries: pi-->sigma transformations and error cancellation by DFT methods.

Susan N Pieniazek1, Fernando R Clemente, Kendall N Houk.   

Abstract

Entities:  

Year:  2008        PMID： 18752237     DOI： 10.1002/anie.200801843

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


× No keyword cloud information.
  26 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.  Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction.

Authors:  Daniel J Marell; Lawrence R Furan; Brian P Woods; Xiangyun Lei; Andrew J Bendelsmith; Christopher J Cramer; Thomas R Hoye; Keith T Kuwata
Journal:  J Org Chem       Date:  2015-08-25       Impact factor: 4.354

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

Authors:  Brian J Levandowski; Lufeng Zou; K N Houk
Journal:  J Org Chem       Date:  2018-11-19       Impact factor: 4.354

4.  A theoretical study of cyclohexyne addition to carbonyl-Cα bonds: allowed and forbidden electrocyclic and nonpericyclic ring-openings of strained cyclobutenes.

Authors:  C Avery Sader; K N Houk
Journal:  J Org Chem       Date:  2012-05-11       Impact factor: 4.354

Review 5.  Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities.

Authors:  Paul Ha-Yeon Cheong; Claude Y Legault; Joann M Um; Nihan Çelebi-Ölçüm; K N Houk
Journal:  Chem Rev       Date:  2011-06-28       Impact factor: 60.622

6.  Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

Authors:  Maja Gruden; Ljubica Andjeklović; Akkarapattiakal Kuriappan Jissy; Stepan Stepanović; Matija Zlatar; Qiang Cui; Marcus Elstner
Journal:  J Comput Chem       Date:  2017-07-24       Impact factor: 3.376

7.  Computational design of a Diels-Alderase from a thermophilic esterase: the importance of dynamics.

Authors:  Mats Linder; Adam Johannes Johansson; Tjelvar S G Olsson; John Liebeschuetz; Tore Brinck
Journal:  J Comput Aided Mol Des       Date:  2012-09-16       Impact factor: 3.686

8.  Quantum mechanical/molecular mechanical modeling finds Diels-Alder reactions are accelerated less on the surface of water than in water.

Authors:  Laura L Thomas; Julian Tirado-Rives; William L Jorgensen
Journal:  J Am Chem Soc       Date:  2010-03-10       Impact factor: 15.419

9.  A hierarchy of homodesmotic reactions for thermochemistry.

Authors:  Steven E Wheeler; Kendall N Houk; Paul v R Schleyer; Wesley D Allen
Journal:  J Am Chem Soc       Date:  2009-02-25       Impact factor: 15.419

10.  Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions.

Authors:  Steven E Wheeler; Antonio Moran; Susan N Pieniazek; K N Houk
Journal:  J Phys Chem A       Date:  2009-09-24       Impact factor: 2.781
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.