A key concept of chemistry as a molecular science is that molecular structure dictates chemical and biological function. This molecular structure, rooted in quantum mechanics, is inherently multi-dimensional and dynamic, yet static 2D depictions are ubiquitous in textbooks, printed matter (i.e., homework, exams, journal articles) and computer displays. Consequently, students and sometimes even experienced chemists can lack intuition about 3D molecular shapes. Even more so, conventional depictions of molecular properties resulting from quantum mechanics, such as molecular orbitals or electron densities, commonly suffer from a lack of rigor and intuition. We created the Pitt Quantum Repository (PQR) [1] as a database of molecular structures derived from quantum mechanics to fundamentally change the way molecular structure is being taught. Rather than viewing a static 2D picture, students, educators and researchers can now choose an interactive 3D depiction of quantum mechanics-derived properties from a database of thousands of molecules. PQR makes it particularly easy to share a 3D rendition of molecular structures and properties with a class, by embedding barcodes in lecture slides and handouts that students can scan on their mobile devices to obtain an interactive view of molecular structures literally at their fingertips. This presentation provides an overview of PQR's capabilities and we report on initial experiences with employing PQR in teaching chemistry, and embedding PQR in the curriculum for large lecture classes.<br/><br/>[1] The Pitt Quantum Repository (PQR), http://pqr.pitt.edu

Visualizing molecular quantum properties: The Pitt quantum repository

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.