The Low-Lying Excited States of 2,2′-Bithiophene: A Theoretical Analysis
✍ Scribed by Mercedes Rubio; Manuela Merchán; Rosendo Pou-Amérigo; Enrique Ortí
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 121 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1439-4235
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## Abstract __We report a joint computational and luminescence study on the low‐lying excited states of__ sym__‐triazines, namely, 1,3,5‐triazine (**1**) and the ubiquitous herbicides atrazine [6‐chloro‐__N^__2__^__‐ethyl‐__N^__4__^__‐isopropyl‐1,3,5‐triazine‐2,4‐diamine (**2**)] and ametryn [6‐met
between the two extreme conformations of a keto and an eno form. The keto form is more stable in the gas phase and the eno form is believed to be more stable in solution. We show that the keto form can prevail in nonpolar solvents, but in polar solvents like chloroform, the eno form should be domina