Volume 8, Issue 2
Optical and electronic properties of organoboron compounds in solvent

Yong Ding, Rui Li, Yue Gao & Jing Shan

J. At. Mol. Sci., 8 (2017), pp. 63-69.

Published online: 2017-08

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  • Abstract
Organoboron compounds 1-4 with an aryl ring directly bound to a (FMes)2B group through B-C bonds in vacuum, Hexane, Toluene, THF, CH3CN 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 CH3CN, 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.
  • Keywords

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  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

yding@Inu.edu.cn (Yong Ding)

lirui@tongji.edu.cn (Rui Li)

unknown - Yue Gao (Yue Gao)

sj566@126.com (Jing Shan)

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@Article{JAMS-8-63, author = {Ding , Yong and Li , Rui and Gao , Yue and Shan , Jing}, title = {Optical and electronic properties of organoboron compounds in solvent}, journal = {Journal of Atomic and Molecular Sciences}, year = {2017}, volume = {8}, number = {2}, pages = {63--69}, abstract = {Organoboron compounds 1-4 with an aryl ring directly bound to a (FMes)2B group through B-C bonds in vacuum, Hexane, Toluene, THF, CH3CN 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 CH3CN, 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.}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.071917.091517a}, url = {http://global-sci.org/intro/article_detail/jams/10572.html} }
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 - Organoboron compounds 1-4 with an aryl ring directly bound to a (FMes)2B group through B-C bonds in vacuum, Hexane, Toluene, THF, CH3CN 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 CH3CN, 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.
Yong Ding, Rui Li, Yue Gao & Jing Shan . (2019). Optical and electronic properties of organoboron compounds in solvent. Journal of Atomic and Molecular Sciences. 8 (2). 63-69. doi:10.4208/jams.071917.091517a
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