Skip to main content
. 2020 Sep 2;11:1328. doi: 10.3389/fphar.2020.01328

Table 3.

Molecular orbital amplitude plots (generated with 0.02 au isovalue), excitation energy (E), and oscillator strengths (f) for HOMO-LUMO orbitals, calculated at the TD-DFT (SCRF(PCM))-B3LYP/cc-pVTZ level in DCM, DMSO, and MeOH for 2,2-difluoro-3,4-diphenyl-6-(trichloromethyl)-2H-1,3,2-oxazaborinin-3-ium-2-uide (6c).

Solvent HOMO E/λ/f LUMO
DCM graphic file with name fphar-11-01328-g007.jpg 3.4565 eV 358.70 nm
0.1148		 graphic file with name fphar-11-01328-g011.jpg
DMSO graphic file with name fphar-11-01328-g009.jpg 3.4611 eV
358.22 nm
0.1023		 graphic file with name fphar-11-01328-g010.jpg
MeOH graphic file with name fphar-11-01328-g008.jpg 3.4639 eV
357.93 nm
0.0995		 graphic file with name fphar-11-01328-g012.jpg

Solvents: DCM, Dichlorometahne; DMSO, Dimethylsulfoxide; MeOH, Methanol.