期刊
NEW JOURNAL OF CHEMISTRY
卷 38, 期 2, 页码 752-761出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3nj00477e
关键词
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资金
- National Natural Science Foundation of China [50773027, 50733002]
- Major State Basic Research Development Program [2009CB939700]
- 111 Project [B06009]
Quinacridone diimines 1-10 were synthesized by the condensation of anilines with alkyl substituted quinacridones (QA). Photophysical and electrochemical properties of the compounds were investigated. Unconventional behavior of absorption spectra suggested a decrease in pi(-)conjugation within the QA skeleton as well as lack of extended pi(-)conjugation between the QA skeleton and the N-phenyl rings. A computational study of compounds 1-10, a variable temperature H-1 NMR study of compounds 2, 7 and 10 (for instance), and single crystal X-ray analysis of 2, 3, 6, 7, 8 and 10 indicated that the anomalous behavior is due to the buckled, non-planar structure of the quinacridones. Moreover the molecules existed in two interconvertible geometric isomeric forms at different temperatures. Molecular orbital calculations were performed at B3LYP/6-31+G(d), B3PW91/6-31G(d) and PBEPBE/6-31G(d) levels of theory at B3PW91/6-31G(d) optimized structures for both isomers of all compounds (1-10); the results obtained are in close agreement with the experimentally determined values.
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