- 作者: --
- 作者服務機構: Institute of Chemistry, Academia Sinica, Nankang, Taipei 11529, Taiwan, R.O.C
- 中文摘要: Computations are reported for a series of eight substituted quinolines. Their computed HOMO-LUMO gaps have particularly been of interest as they can be measured and should correlate with some physico-chemical properties. Structures and energetics of the selected substituted quinolines have been evaluated at several levels of theory. Interesting deviations from planarity are found in some cases. There is a good agreement with available observed thermochemical data. Effects of various computational approximations are discussed.
- 英文摘要: --
- 中文關鍵字: Quinolines and polyquinolines; Structure; Energetics; Internal rotation; HOMO-LUMO gaps; Solvent effects; Opto-electronic properties; Quantum-chemical computations; Materials science.
- 英文關鍵字: --