Archive:: Science Journal of Chemistry:: Science Publishing Group

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

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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

DOI: 10.11648/j.sjc.20241203.12

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Abstract: 3-Sphere dihedral angles θ_HnHn+1[deg] calculated from NMR data, from vicinal coupling constant ³J_HnHn+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 ³J_HnHn+1[Hz], resu... Show More

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