The computational study of the complex between 4-nitrophenyl[bis(methylsulfonyl)]methane and TBD base in acetonitrile and tetrahydrofuran solution

The electronic spectra of the complex between 4-nitrophenyl[bis(methylsulfonyl)]methane and 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) in acetonitrile and tetrahydrofuran solvent are predicted at the CIS(D)/cc-pVDZ and PBE0/cc-pVDZ levels of theory taking into account the macroscopic solvent effect. The obtained results for 4-nitrophenyl[bis(methylsulfonyl)]methane/TBD system are discussed taking into consideration the experimental data for 4-nitrophenyl[bis(ethylsulfonyl)]methane/TBD system.