Electronic structures and spectra of conducting anthracene derivatives
Theoretical studies on anthracene and a series of its derivatives were performed using the AM1 method and DFT. Based on B3LYP/6-31G(d) optimized geometries, the electronic, IR and NMR spectra of anthracene oligomers were calculated using the Indo/Cis, AM1 and B3LYP/6-31G(d) methods, respectively. Th...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2008-12-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.shd.org.rs/JSCS/Vol73/No12/JSCS-3798.pdf |