A DFT study of magnetic interactions in photoswitchable systems

被引：13

作者：

Bousquet, Diane ^{[1
]}

Peltier, Cyril ^{[1
]}

Masselin, Charles ^{[1
]}

Jacquemin, Denis ^{[2
]}

Adamo, Carlo ^{[1
]}

Ciofini, Ilaria ^{[1
]}

机构：

[1] Ecole Natl Super Chim Paris, Chim ParisTech, LECIME, CNRS UMR 7575, F-75231 Paris 05, France

[2] Univ Nantes, Lab CEISAM, UMR CNR 6230, F-44322 Nantes 3, France

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 542卷

基金：

欧洲研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; INTRAMOLECULAR SPIN ALIGNMENT; ABSORPTION-SPECTRA; DIARYLETHENE; PHOTOCHROMISM; REACTIVITY;

D O I：

10.1016/j.cplett.2012.05.040

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The magnetic coupling of an experimentally well characterized photoswitchable system, a diarylethene functionalized by two nitronyl nitroxides spin carriers, is investigated at Density Functional Theory (DFT) level allowing for a semi-quantitative description of their magnetic coupling. Based on the analysis of computed spin density patterns, the same computational approach is then applied to the design of new photoswitchable molecules in order to selectively modulate both the strength and the nature of the magnetic coupling. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：13 / 18

页数：6

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