ERIC Number: EJ1443307
Record Type: Journal
Publication Date: 2023-Apr
Pages: 5
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: EISSN-1938-1328
Available Date: N/A
Interactive Organic Reaction Trajectory Animation iPhone Application (iORA) and Web Site (WebORA)
Shusen Chen; Jared Rossberg; Jeremiah Brown; Gabriel Reed; Nathan Todd; Allyson Yu; Steven A. Fleming; Daniel H. Ess
Journal of Chemical Education, v100 n4 p1659-1663 2023
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 3Drendering 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 3Dimage 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.
Descriptors: Science Education, Scientific Concepts, Organic Chemistry, Web Sites, Handheld Devices, Computer Software, Educational Technology, Technology Uses in Education, Multimedia Materials
Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: N/A
Audience: N/A
Language: English
Sponsor: National Science Foundation (NSF)
Authoring Institution: N/A
Grant or Contract Numbers: DUE2121023; DUE2120871
Author Affiliations: N/A