Abstract
The structural substitution effects of different intramolecular π-stacking molecules at 9-position of diarylfluorenes were analyzed. Ground (excited-state) geometric conformations were optimized at B97-D/TZVP (TD-B97D/6-31+G*) level and their intramolecular π-π interactions were investigated by non-covalent interactions (NCI) theory. UV-vis and photoluminescence (PL) spectra were obtained on the optimized structures at TD-B97D/TZVP level. The results show that the strong π-π interactions mainly focus on the middle area of substituent groups, whereas the outer is the weak π-π interactions. The π-π stacking interactions have different effect on the HOMOs and LUMOs in the diarylfluorenes and diaryldiazafluorenes, resulting in the distinct optical properties.
Original language | English |
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Pages (from-to) | 150-155 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 578 |
DOIs | |
State | Published - 18 Jul 2013 |
Externally published | Yes |