The optical activity of β,γ-enones in ground and excited states using circular dichroism and circularly polarized luminescence
摘要：
The circularly polarized luminescence (CPL) and electronic circular dichroism (CD) spectroscopic parameters corresponding to then← π* andn→ π* transitions, respectively, have been calculated for selectedβ,γ-enones using density functional theory. For the smallestβ,γ-enone, (1R,4R)-bicyclo[2.2.1]hept-5-en-2-one (norbornenone), coupled-cluster calculations have also been carried out. The excited-state potential energy surface for three of the five enones studied reveals two minima with different COCC dihedral angles, and with rotatory strengths of opposite sign. The relative energies of the minima determine the sign of the CPL intensity, which may be the same or opposite as in the CD spectrum, in agreement with experimental data. The results obtained in this first computational study of CPL demonstrate its usefulness as an indicator of excited-state structures of chiral species.
展开
DOI：
10.1039/c0cp01149e
被引量：
年份：
2010
通过文献互助平台发起求助，成功后即可免费获取论文全文。
相似文献
参考文献
引证文献
引用走势
站内活动
辅助模式
引用
文献可以批量引用啦~
欢迎点我试用！
