Interactive Organic Reaction Trajectory Animation iPhone Application (iORA) and Web Site (webORA)
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Shusen Chen [1] ; Jared Rossberg [1] ; Jeremiah Brown [1] ; Gabriel Reed [1] ; Nathan Todd [1] ; Allyson Yu [2] ; Steven A. Fleming [2] ; Daniel H. Ess [1]
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[1] Brigham Young University
Brigham Young University
Estados Unidos
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[2] Temple University
Temple University
City of Philadelphia, Estados Unidos
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- Localización: Journal of chemical education, ISSN 0021-9584, Vol. 100, Nº 4, 2023, págs. 1659-1663
- Idioma: inglés
- Texto completo no disponible (Saber más ...)
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Resumen
Organic reaction trajectories show atomic motion and molecular reorganization of reactants during a single product-forming collision. iORA is a free (available from the Apple App Store), easy to use, highly interactive iPhone application that provides on-the-fly 3D rendering of organic reaction trajectories calculated with density functional theory (DFT) direct dynamics simulations. Visualization of trajectories using iORA enables qualitative and quantitative learning about organic reaction pathways. iORA users can interactively zoom, rotate, and translate the reaction animations. Users can track distances, angles, and dihedral angles. Other iORA features include buttons to jump to the transition state, control the animation speed, and 3D image display. Currently available reaction classes include Bronsted acid–base, alkyl substitution, alkene addition, alkyne addition, diene addition, rearrangement, oxidation, reduction, carbonyl addition, radical, pericyclic, and aromatic substitution. WebORA is a web-based site that also displays interactive DFT-based organic reaction trajectory simulations from these reaction classes. It can be used by all web browsers and operating systems. iORA and webORA also offer brief trajectory descriptions.
