A javascript library has been developed to allow users to create and visualize 3-dimensional drawings of simple molecules. In addition to creating structures, users can also load existing files containing 3-dimensional coordinates. The only requirement for using these web pages is a modern browser that supports HTML5, and these pages can be used (with some limitations) on tablets and mobile devices. Users are not required to download any additional plug-ins or other software, and Java is not required. Once molecules are created or read from a file, users can rotate these structures, zoom in, examine geometry information, highlight selected atoms, and modify structures. Simple routines to perform geometry optimization and calculate atomic charges are included.  The highly interactive nature of these web pages can make this a useful tool in the classroom, particularly in organic chemistry. For example, instructors can easily modify structures in response to student questions. The ability to highlight individual atoms can help emphasis the reactive sites in a molecule. The crude charge model allows trends (such as the nucleophilic nature of carbon in organometallic reagents) to be easily visualized. Multiple independent windows can be displayed on the same web page to show different views of the same structure, stereoisomers, or both reactants and products of a reaction. Because these are web pages, students can easily access these outside of the classroom.  This library can also be used as the basis of a simple interface for creating input structures and viewing the results of quantum mechanical calculations. The author has successfully used this program to have students build different, individually assigned structures and run GAMESS calculations. By sharing these results, students were able to analyze trends.This program is open-source, and is available on sourceforge.net.

CH5M3D: An HTML5 javascript library for building and viewing 3D molecular graphics

246th National Meeting (2013)

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