The DFT study on racemisation of atropisomeric biaryls

Article history: Received February21, 2015 Received in revised form April 29, 2015 Accepted 16 June 2015 Available online 17 June2015 The process of racemisation of atropisomeric biaryls was modelled by means of DFT calculations at an advanced B3LYP/6-31G* theoretical level. Thus, the detailed protocol of determination of the racemisation rate presented herein provides a practical prediction tool for elucidation of the configurational stability of atropisomers. © 2015Growing Science Ltd. All rights reserved.

• Publication year

  2015

• Venue

  Current Chemistry Letters

• Publication date

  Unknown publication date

• Fields of study

  Chemistry

• Identifiers
  DOI 10.5267/j.ccl.2015.6.003
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• 2‐Methoxynaphthylnaphthoquinone and its solvate: synthesis and structure–properties relationship

  2014cited by this paper
• Competition between the one-step and two-step, zwitterionic mechanisms in the [2+3] cycloaddition of gem-dinitroethene with (Z)-C,N-diphenylnitrone: a DFT computational study☆

  2013cited by this paper
• Evaluation of Efficiency of Chiral Atropisomeric Phosphorus Ligands in the Asymmetric Catalytic Processes Mediated by Transition Metal Complexes. Part 1. Evaluation of Steric Effects

  2013cited by this paper
• Calculations of optical rotation: Influence of molecular structure

  2012cited by this paper
• Relationship between structure and efficiency of atropisomeric phosphine ligands in homogeneous catalytic asymmetric hydrogenation

  2012cited by this paper
• Asymmetric Synthesis of Biaryls

  2011cited by this paper
• General Approach to the Synthesis of Prochiral Atropisomeric Biaryls

  2011cited by this paper
• Privileged chiral ligands and catalysts

  2011cited by this paper
• Rational design of novel ligands for environmentally benign cross-coupling reactions

  2011cited by this paper
• Binaphthyl‐Containing Green‐ and Red‐Emitting Molecules for Solution‐Processable Organic Light‐Emitting Diodes

  2008cited by this paper
• Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.

  2007cited by this paper
• Advances in methods and algorithms in a modern quantum chemistry program package.

  2006cited by this paper
• Atroposelective synthesis of axially chiral biaryl compounds.

  2005cited by this paper
• Ferroelectric liquid crystals induced by dopants with axially chiral 2,2'-spirobiindan-1,1'-dione cores.

  2005cited by this paper
• Non-Symmetrically Substituted 1,1′-Binaphthyls in Enantioselective Catalysis

  2003cited by this paper
• Naphthylisoquinoline alkaloids against malaria: evaluation of the curative potentials of dioncophylline C and dioncopeltine A against Plasmodium berghei in vivo

  1997cited by this paper
• Asymmetric catalysis in organic synthesis

  1994cited by this paper
• Host-guest complexation. 7. The binaphthyl structural unit in host compounds

  1977cited by this paper
• FOUR NEW MYCOTOXINS OF ASPERGILLUS CLAVATUS RELATED TO TRYPTOQUIVALINE

  1977cited by this paper
• 354. The mechanism of racemisation of 2,2′-di-iodobiphenyl

  1964cited by this paper
• 437. Ground-state strain and other factors influencing optical stability in the 1,1′-binaphthyl series

  1963cited by this paper

• Single‐crystal structures and photophysical properties of brucine complexes with axially chiral biphenyl derivatives

  2025cites this paper
• An Efficient Asymmetric Cross-Coupling Reaction in Aqueous Media Mediated by Chiral Chelating Mono Phosphane Atropisomeric Biaryl Ligand

  2023cites this paper
• Atropostatin: Design and Total Synthesis of an Atropisomeric Lactone–Atorvastatin Prodrug

  2023cites this paper
• Approaches to Synthesis and Isolation of Enantiomerically Pure Biologically Active Atropisomers.

  2022cites this paper
• Dynamic Axial Chirality in Drug Design and Discovery: Introduction to Atropisomerism, Classification, Significance, Recent Trends and Challenges

  2021cites this paper