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Reaction Prediction using Density Functional Theory Calculations: A Study into the Synthesis of Safranal via Diels-Alder Reactions

  • Gabriele Wagner EMAIL logo , Nadia Vahdati , Ashley Howkins and Louisa Cubitt
Published/Copyright: June 2, 2014
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 66 Issue 11

Received: 2011-8-30
Published Online: 2014-6-2
Published in Print: 2011-11-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

Articles in the same Issue

  1. Filling up another Gap: Synthesis and Crystal Structure of Ba2H3I
  2. Syntheses, Single-crystal Structure and Vibrational Spectra of Ca15(CBN)6(C2)2H2
  3. Crystal Structure and Magnetic Properties of the Novel Hollandite Ba1.3Co1.3Ti6.7O16
  4. The Gold-rich Indide Sr5Au13.5In8.5
  5. Lanthan-Triel/Tetrel-ide La(Al,Ga)x(Si,Ge)1-x. Experimentelle und theoretische Studien zur Stabilität intermetallischer 1 : 1-Phasen / Lanthanum Triel/Tetrel-ides La(Al,Ga)x(Si,Ge)1−x. Experimental and Theoretical Studies on the Stability of Intermetallic 1:1 Phases
  6. Synthesis, Characterization and Crystal Structure of a Binuclear Cadmium Iodide Complex with a Multi-N-donor Oxazolidine Ligand
  7. Hydrothermal Synthesis and Structure of Two 1-D Organic HybridMetal Sulfates
  8. Basic Beryllium ortho-Fluorobenzoate and its Mono-hydroxo Derivative
  9. Synthesis of Some 1,3-Dimethyl-6-substituted-1H-pyrazolo[3,4-b]pyrazin-5(4H)-ones
  10. Reaction Prediction using Density Functional Theory Calculations: A Study into the Synthesis of Safranal via Diels-Alder Reactions
  11. Synthese, Struktur und optoelektronische Eigenschaften von para- und meta-Bismethylborylbenzol-Komplexen mit 5-Fluor-2-(2´-pyridyl)indol
  12. Polysulfonylamine, CXCII [1]. Polynäre Verbindungen aus Di(4-fluorbenzolsulfonyl) amin (FAH), 1,1,3-Trimethylharnstoff (TrMU) und Dimethylamin (Me2NH): Bildung und Strukturen des Cokristalls FAH·TrMU (Z′ = 1), des Salzes Me2NH2 +·FA– (Z′ = 6) und des Salz-Cokristalls FAH·TrMU·Me2NH2 +·FA– (Z′ = 1). Bemerkungen zur Oxophobie von C–F-Gruppen in Kristallstrukturen / Polysulfonylamines, CXCII. Polynary Compounds Based upon Di(4-fluorobenzenesulfonyl)amine (FAH), 1,1,3-Trimethylurea (TrMU) and Dimethylamine (Me2NH): Formation and Structures of the Cocrystal FAH·TrMU (Z′ = 1), the Salt Me2 NH2 +·FA− (Z′ = 6) and the Salt Cocrystal FAH·TrMU·Me2NH2 +·FA− (Z′ = 1). Comments on the Oxophobia of C–F Groups in Crystal Structures
  13. Structure and Magnetic Properties of a Three-dimensional Cobalt Metal-Organic Framework
  14. Magnetic and Mössbauer Spectroscopic Characterization of EuNi2Sb2
  15. The Solid Solution Lu2–xScxSiO5
https://doi.org/10.1515/znb-2011-1110
Keywords for this article
Cycloaddition; Diels-Alder Reaction; hetero-Diels-Alder Reaction; DFT Calculations; Safranal
Creative Commons
BY-NC-ND 3.0

Articles in the same Issue

  1. Filling up another Gap: Synthesis and Crystal Structure of Ba2H3I
  2. Syntheses, Single-crystal Structure and Vibrational Spectra of Ca15(CBN)6(C2)2H2
  3. Crystal Structure and Magnetic Properties of the Novel Hollandite Ba1.3Co1.3Ti6.7O16
  4. The Gold-rich Indide Sr5Au13.5In8.5
  5. Lanthan-Triel/Tetrel-ide La(Al,Ga)x(Si,Ge)1-x. Experimentelle und theoretische Studien zur Stabilität intermetallischer 1 : 1-Phasen / Lanthanum Triel/Tetrel-ides La(Al,Ga)x(Si,Ge)1−x. Experimental and Theoretical Studies on the Stability of Intermetallic 1:1 Phases
  6. Synthesis, Characterization and Crystal Structure of a Binuclear Cadmium Iodide Complex with a Multi-N-donor Oxazolidine Ligand
  7. Hydrothermal Synthesis and Structure of Two 1-D Organic HybridMetal Sulfates
  8. Basic Beryllium ortho-Fluorobenzoate and its Mono-hydroxo Derivative
  9. Synthesis of Some 1,3-Dimethyl-6-substituted-1H-pyrazolo[3,4-b]pyrazin-5(4H)-ones
  10. Reaction Prediction using Density Functional Theory Calculations: A Study into the Synthesis of Safranal via Diels-Alder Reactions
  11. Synthese, Struktur und optoelektronische Eigenschaften von para- und meta-Bismethylborylbenzol-Komplexen mit 5-Fluor-2-(2´-pyridyl)indol
  12. Polysulfonylamine, CXCII [1]. Polynäre Verbindungen aus Di(4-fluorbenzolsulfonyl) amin (FAH), 1,1,3-Trimethylharnstoff (TrMU) und Dimethylamin (Me2NH): Bildung und Strukturen des Cokristalls FAH·TrMU (Z′ = 1), des Salzes Me2NH2 +·FA– (Z′ = 6) und des Salz-Cokristalls FAH·TrMU·Me2NH2 +·FA– (Z′ = 1). Bemerkungen zur Oxophobie von C–F-Gruppen in Kristallstrukturen / Polysulfonylamines, CXCII. Polynary Compounds Based upon Di(4-fluorobenzenesulfonyl)amine (FAH), 1,1,3-Trimethylurea (TrMU) and Dimethylamine (Me2NH): Formation and Structures of the Cocrystal FAH·TrMU (Z′ = 1), the Salt Me2 NH2 +·FA− (Z′ = 6) and the Salt Cocrystal FAH·TrMU·Me2NH2 +·FA− (Z′ = 1). Comments on the Oxophobia of C–F Groups in Crystal Structures
  13. Structure and Magnetic Properties of a Three-dimensional Cobalt Metal-Organic Framework
  14. Magnetic and Mössbauer Spectroscopic Characterization of EuNi2Sb2
  15. The Solid Solution Lu2–xScxSiO5
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