Photochemistry of Naphthopyrans and Derivatives: A Computational Experiment for Upper-Level Undergraduates or Graduate Students

被引：2

作者：

Castet, Frederic ^{[1
]}

Mereau, Raphael ^{[1
]}

Liotard, Daniel ^{[1
]}

机构：

[1] Univ Bordeaux, ISM, CNRS, UMR 5255, F-33400 Talence, France

来源：

JOURNAL OF CHEMICAL EDUCATION | 2014年 / 91卷 / 06期

关键词：

Graduate Education/Research; Upper-Division Undergraduate; Physical Chemistry; Laboratory Instruction; Computer-Based Learning; Computational Chemistry; Molecular Modeling; Photochemistry; PHOTOCHROMISM; CHEMISTRY;

D O I：

10.1021/ed5000845

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

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页码：924 / 928

页数：5

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