TY - JOUR
T1 - Optical and Electronic Properties of Organoboron Compounds in Solvent
AU - Ding , Yong
AU - Li , Rui
AU - Gao , Yue
AU - Shan , Jing
JO - Journal of Atomic and Molecular Sciences
VL - 2
SP - 63
EP - 69
PY - 2017
DA - 2017/08
SN - 8
DO - http://doi.org/10.4208/jams.071917.091517a
UR - https://global-sci.org/intro/article_detail/jams/10572.html
KW - 
AB - <p style="text-align: justify;">Organoboron compounds 1-4 with an aryl ring directly bound to a (FMes)<sub>2</sub>B group through B-C bonds in vacuum, Hexane, 
Toluene, THF, CH<sub>3</sub>CN were theoretically studied using DFT with B3LYP functional and 6-31G (d) basis set, and TD-DFT 
with CAM-B3LYP functional and 6-31G (d) basis set. The absorption and fluorescence spectra of compounds 1-4 are 
determined in the same and different solvents. It is found that the electronic transition is the most efficient 
when compounds 1-4 are in CH<sub>3</sub>CN, the most polar solvent. The spectral contrast of compounds 3 and 4 is studied under
 different conditions. The charge difference density (CDD) is determined using the data from the intramolecular 
charge transfer of compounds 1-4 using 3D cube with large oscillator strength.</p>