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Search for "DFT studies" in Full Text gives 30 result(s) in Beilstein Journal of Organic Chemistry.

Advancements in the mechanistic understanding of the copper-catalyzed azide–alkyne cycloaddition

  • Regina Berg and
  • Bernd F. Straub

Beilstein J. Org. Chem. 2013, 9, 2715–2750, doi:10.3762/bjoc.9.308

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Published 02 Dec 2013

Spin state switching in iron coordination compounds

  • Philipp Gütlich,
  • Ana B. Gaspar and
  • Yann Garcia

Beilstein J. Org. Chem. 2013, 9, 342–391, doi:10.3762/bjoc.9.39

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Published 15 Feb 2013

On the control of secondary carbanion structure utilising ligand effects during directed metallation

  • Andrew E. H. Wheatley,
  • Jonathan Clayden,
  • Ian H. Hillier,
  • Alison Campbell Smith,
  • Mark A. Vincent,
  • Laurence J. Taylor and
  • Joanna Haywood

Beilstein J. Org. Chem. 2012, 8, 50–60, doi:10.3762/bjoc.8.5

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  • presence of different Lewis bases. In contrast to previous work on carbanion formation in the presence of an aromatic N+O directing group, 6-Lil·L dissolves in hydrocarbon media to reveal two structures in solution. Based on previous work and new DFT studies, we ascribe these as being cis (minor) and trans
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Published 09 Jan 2012

Meta-metallation of N,N-dimethylaniline: Contrasting direct sodium-mediated zincation with indirect sodiation-dialkylzinc co-complexation

  • David R. Armstrong,
  • Liam Balloch,
  • Eva Hevia,
  • Alan R. Kennedy,
  • Robert E. Mulvey,
  • Charles T. O'Hara and
  • Stuart D. Robertson

Beilstein J. Org. Chem. 2011, 7, 1234–1248, doi:10.3762/bjoc.7.144

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  • crystallographically characterised starting materials and the thermodynamic final products, Uchiyama and Nobuto have studied and evaluated the possible reaction pathways of the deprotonative metallation of benzene with sodium TMP-zincate 1 computationally [26]. Their DFT studies propose that these distinctive
  • synergic base, and the harsh reflux conditions required to bring about the presence of the meta-zincated derivative offers less control, ultimately leading to competing di-metallation of the aromatic substrate. In addition DFT studies probing the different metallation regioselectivities obtained from
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Published 06 Sep 2011

SbCl3-catalyzed one-pot synthesis of 4,4′-diaminotriarylmethanes under solvent-free conditions: Synthesis, characterization, and DFT studies

  • Ghasem Rezanejade Bardajee

Beilstein J. Org. Chem. 2011, 7, 135–144, doi:10.3762/bjoc.7.19

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Published 31 Jan 2011
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