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ERIC Number: EJ1032463
Record Type: Journal
Publication Date: 2014-Jun
Pages: 5
Abstractor: As Provided
Reference Count: 13
ISSN: ISSN-0021-9584
Photochemistry of Naphthopyrans and Derivatives: A Computational Experiment for Upper-Level Undergraduates or Graduate Students
Castet, Frédéric; Méreau, Raphaël; Liotard, Daniel
Journal of Chemical Education, v91 n6 p924-928 Jun 2014
In this computational experiment, students use advanced quantum chemistry tools to simulate the photochromic reaction mechanism in naphthopyran derivatives. The first part aims to make students familiar with excited-state reaction mechanisms and addresses the photoisomerization of the benzopyran molecule by means of semiempirical quantum chemical calculations. This part introduces in particular the concept of conical intersection between potential energy surfaces and can be conducted under instructor guidance during a 4 h laboratory session. The second part investigates the photophysical and photochromic properties of two diphenyl-naphthopyran isomers and can be carried out independently by the students.
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:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A