Thermochromism of overcrowded bistricyclic aromatic enes (BAEs). A theoretical study

Authors
Biedermann, PU Stezowski, JJ Agranat, I
Citation
Pu. Biedermann et al., Thermochromism of overcrowded bistricyclic aromatic enes (BAEs). A theoretical study, CHEM COMMUN, (11), 2001, pp. 954-955
Citations number
29
Categorie Soggetti
Chemistry
Journal title
CHEMICAL COMMUNICATIONS
ISSN journal
13597345 → ACNP
Issue
11
Year of publication
2001
Pages
954 - 955
Database
ISI
SICI code
1359-7345(2001):11<954:TOOBAE>2.0.ZU;2-A
Abstract
A criterion for thermochromism has been derived from ab initio DFT B3LYP/6- 31G* calculations of the anti-folded, syn-folded and twisted conformations of thermochromic and non-thermochromic overcrowded bistricyclic aromatic en es (BAEs) 1-8: the thermochromic species is the twisted conformation, a nec essary condition being a small energy difference, < 30 kJ mol(-1), between the global minimum anti-folded and the thermochromic conformations.