Literature DB >> 17854198

Computing reliable energetics for conjugate addition reactions.

Tibor András Rokob1, Andrea Hamza, Imre Pápai.   

Abstract

The performance of various density functionals along with second-order perturbation treatments has been tested for a set of conjugate addition reactions relevant to stereoselective organocatalysis. It is shown that B3LYP predictions seriously underestimate the reaction energies, whereas two newly designed functionals (M05-2X and M06-2X) and the SCS-MP2 method provide very accurate data. These new methods represent promising alternative approaches in future mechanistic studies.

Year:  2007        PMID： 17854198     DOI： 10.1021/ol701872z

Source DB:  PubMed          Journal:  Org Lett        ISSN： 1523-7052            Impact factor:   6.005


  7 in total

Review 1.  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

2.  Getting the Right Grip? How Understanding Electrophile Selectivity Profiles Could Illuminate Our Understanding of Redox Signaling.

Authors:  Marcus J C Long; Lingxi Wang; Yimon Aye
Journal:  Antioxid Redox Signal       Date:  2019-11-04       Impact factor: 8.401

3.  Why nature eschews the concerted [2 + 2 + 2] cycloaddition of a nonconjugated cyanodiyne. Computational study of a pyridine synthesis involving an ene-Diels-Alder-bimolecular hydrogen-transfer mechanism.

Authors:  Yu Lan; Rick L Danheiser; K N Houk
Journal:  J Org Chem       Date:  2012-01-25       Impact factor: 4.354

4.  Intermolecular Michael reactions: a computational investigation.

Authors:  Eugene E Kwan; David A Evans
Journal:  Org Lett       Date:  2010-10-01       Impact factor: 6.005

5.  Calculating bond dissociation energies of X-H (X=C, N, O, S) bonds of aromatic systems via density functional theory: a detailed comparison of methods.

Authors:  Nguyen Quang Trung; Adam Mechler; Nguyen Thi Hoa; Quan V Vo
Journal:  R Soc Open Sci       Date:  2022-06-08       Impact factor: 3.653

6.  Mechanism of the Oxidation of Heptafulvenes to Tropones Studied by Online Mass Spectrometry and Density Functional Theory Calculations.

Authors:  Sofia M E Nilsson; Henning Henschel; Gianmario Scotti; Markus Haapala; Alexandros Kiriazis; Gustav Boije Af Gennäs; Tapio Kotiaho; Jari Yli-Kauhaluoma
Journal:  J Org Chem       Date:  2019-10-21       Impact factor: 4.354

7.  WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors.

Authors:  Andrea Scarpino; László Petri; Damijan Knez; Tímea Imre; Péter Ábrányi-Balogh; György G Ferenczy; Stanislav Gobec; György M Keserű
Journal:  J Comput Aided Mol Des       Date:  2021-01-18       Impact factor: 3.686
  7 in total

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