Science Journal of Chemistry

Volume 12, Issue 3, June 2024

  • Research Article

    Java Script Programs for Calculation of Dihedral Angles with Manifold Equations

    Carmen-Irena Mitan*, Emeric Bartha, Petru Filip, Constantin Draghici, Miron-Teodor Caproiu, Robert Michael Moriarty

    Issue: Volume 12, Issue 3, June 2024
    Pages: 42-53
    Received: 1 May 2024
    Accepted: 20 May 2024
    Published: 3 June 2024
    DOI: 10.11648/j.sjc.20241203.11
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    Abstract: Java Script programs for calculation dihedral angles from NMR data with manifold equations of 3-Sphere approach: rectangle, Villarceau circles of cyclide (Torus – Dupin Cyclide), polar equations, Euler-Conic. Manifolds are curves or surface in higher dimension used for calculation of dihedral angles under wave character of NMR data, carbon and/or p... Show More
  • Research Article

    3-Sphere Tetrahedral Angles and Phase Angle of the Pseudorotation P[deg] of C1-CH3-α-D Ribitol Iminocyclitol

    Petru Filip, Carmen Irena Mitan*, Emerich Bartha

    Issue: Volume 12, Issue 3, June 2024
    Pages: 54-62
    Received: 13 May 2024
    Accepted: 30 May 2024
    Published: 19 June 2024
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    Abstract: 3-Sphere dihedral angles θHnHn+1[deg] calculated from NMR data, from vicinal coupling constant 3JHnHn+1[Hz] with right sign and stereochemistry, are used for simulation of the conformation of the five membered ring with VISION molecular models and Gausian09W. For a vicinal angle ϕ[deg], angle result from vicinal coupling constant 3JHnHn+1[Hz], resu... Show More