2.1 DFT analysis
DFT analysis were performed through the Dmol3 program
from Biovia. m-GGA approximation employing the M11-L
functional20 and the numerical plus polarization basis
set (DNP)21 were utilized for geometry optimizations.
Sulphuric acid as a solvent in the DFT calculations is incorporated
through the Conductor-like Screening Model (COSMO).22