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Search for "computational calculation" in Full Text gives 3 result(s) in Beilstein Journal of Organic Chemistry.

A simple and effective preparation of quercetin pentamethyl ether from quercetin

  • Jin Tatsuzaki,
  • Tomohiko Ohwada,
  • Yuko Otani,
  • Reiko Inagi and
  • Tsutomu Ishikawa

Beilstein J. Org. Chem. 2018, 14, 3112–3121, doi:10.3762/bjoc.14.291

Graphical Abstract
  • results. Keywords: computational calculation; per-O-methylation; quercetin; quercetin pentamethyl ether; reactivity; Introduction Flavonoids are distributed widely in plants, and exhibit various biological activities [1]. Polymethoxyflavones (PMFs) in particular have attracted much attention due to
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Published 28 Dec 2018

Decarboxylative and dehydrative coupling of dienoic acids and pentadienyl alcohols to form 1,3,6,8-tetraenes

  • Ghina’a I. Abu Deiab,
  • Mohammed H. Al-Huniti,
  • I. F. Dempsey Hyatt,
  • Emma E. Nagy,
  • Kristen E. Gettys,
  • Sommayah S. Sayed,
  • Christine M. Joliat,
  • Paige E. Daniel,
  • Rupa M. Vummalaneni,
  • Andrew T. Morehead Jr,
  • Andrew L. Sargent and
  • Mitchell P. Croatt

Beilstein J. Org. Chem. 2017, 13, 384–392, doi:10.3762/bjoc.13.41

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  • reaction.a Supporting Information Supporting Information File 38: Experimental procedures and analytical data for all substrates and products, product inhibition study, computational calculation information, and relevant energies and Cartesian coordinates. Acknowledgements Funding for this project from the
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Published 28 Feb 2017

Oxidative 3,3,3-trifluoropropylation of arylaldehydes

  • Akari Ikeda,
  • Masaaki Omote,
  • Shiho Nomura,
  • Miyuu Tanaka,
  • Atsushi Tarui,
  • Kazuyuki Sato and
  • Akira Ando

Beilstein J. Org. Chem. 2013, 9, 2417–2421, doi:10.3762/bjoc.9.279

Graphical Abstract
  • reaction mechanism shown in Scheme 2, which includes the isomerization of 5 to 6 in the formation of 3. To support our proposed mechanism, a computational calculation was performed with Gaussian 03W at the B3LYP/6-31+G* level of theory to confirm that key intermediate 7 was involved in the isomerization
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Published 11 Nov 2013
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