Literature DB >> 24376231

The many roles of quantum chemical predictions in synthetic organic chemistry.

Quynh Nhu N Nguyen1, Dean J Tantillo.   

Abstract

This account discusses representative case studies for various applications of quantum chemical calculations in synthetic organic chemistry. These include confirmation of target structures, methodology development, and catalyst design. These examples demonstrate how predictions from quantum chemical calculations can be utilized to streamline synthetic efforts.
Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords:  computational chemistry; quantum chemistry; reaction design; structure elucidation; total synthesis

Year:  2013        PMID： 24376231     DOI： 10.1002/asia.201301452

Source DB:  PubMed          Journal:  Chem Asian J        ISSN： 1861-471X


  7 in total

1.  Diverting Reactive Intermediates Toward Unusual Chemistry: Unexpected Anthranil Products from Davis-Beirut Reaction.

Authors:  Jie S Zhu; Jung-Ho Son; Andrew P Teuthorn; Makhluf J Haddadin; Mark J Kurth; Dean J Tantillo
Journal:  J Org Chem       Date:  2017-09-28       Impact factor: 4.354

2.  Synthesis and Utility of Dihydropyridine Boronic Esters.

Authors:  Santanu Panda; Aaron Coffin; Q Nhu Nguyen; Dean J Tantillo; Joseph M Ready
Journal:  Angew Chem Int Ed Engl       Date:  2015-12-22       Impact factor: 15.336

3.  Questions in natural products synthesis research that can (and cannot) be answered using computational chemistry.

Authors:  Dean J Tantillo
Journal:  Chem Soc Rev       Date:  2018-10-29       Impact factor: 54.564

4.  Using quantum chemical computations of NMR chemical shifts to assign relative configurations of terpenes from an engineered Streptomyces host.

Authors:  Q Nhu N Nguyen; Dean J Tantillo
Journal:  J Antibiot (Tokyo)       Date:  2016-05-18       Impact factor: 2.649

5.  A computational triage approach to the synthesis of novel difluorocyclopentenes and fluorinated cycloheptadienes using thermal rearrangements.

Authors:  David Orr; Jonathan M Percy; Zoë A Harrison
Journal:  Chem Sci       Date:  2016-06-16       Impact factor: 9.825

6.  Structure Determination of a Chloroenyne from Laurencia majuscula Using Computational Methods and Total Synthesis.

Authors:  Erin D Shepherd; Bryony S Dyson; William E Hak; Quynh Nhu N Nguyen; Miseon Lee; Mi Jung Kim; Te-Ik Sohn; Deukjoon Kim; Jonathan W Burton; Robert S Paton
Journal:  J Org Chem       Date:  2019-04-12       Impact factor: 4.354

7.  Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization.

Authors:  Steven M Maley; Doo-Hyun Kwon; Nick Rollins; Johnathan C Stanley; Orson L Sydora; Steven M Bischof; Daniel H Ess
Journal:  Chem Sci       Date:  2020-08-21       Impact factor: 9.825
  7 in total

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