A laboratory project for the upper-division physical chemistry laboratory is presented in which students compute the optical and NMR spectra of a series of triphenylphosphine chalcogenides. The different chalcogen substituents are oxygen, sulfur, and selenium. This exercise is performed in conjunction with our inorganic chemistry laboratory curriculum where students synthesize the molecules and characterize them spectroscopically. Students carry out Gaussian calculations and compare the calculated spectra to the experimentally obtained data. In addition to comparing the calculated and experimental spectra, students also analyze how the different chalcogens modify the observed behavior. The interdisciplinary nature of the project encourages students to connect computational and synthetic inorganic chemistry.<br/>

Calculating the optical properties of a series of triphenylphosphine chalcogens

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

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