ChemInform Abstract: Electronic Structure of Push-Pull Molecules Based on Thiophene Oligomers.
โ Scribed by L. E. BOLIVAR-MARINEZ; M. C. DOS SANTOS; D. S. GALVAO
- Book ID
- 112038175
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 26 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0931-7597
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a โFull Textโ option. The original article is trackable v
## Abstract The geometries and electronic properties of four copolymers based on tricyclic nonclassical thiophene were studied using DFT at the B3LYP/6โ31G(d) level. Bond lengths and their alternation, electron densities at BCPs, NICS, and WBIs were analyzed and correlated with the energy gap. The