Nitronium salts as mild and inexpensive oxidizing reagents toward designing efficient strategies in organic syntheses; A mechanistic investigation based on the DFT insights

The origin of experimental regioselectivity in ring-closing reaction of pyrido[1,2-e]purine systems and comparison of the aromaticity character of probable products: a mechanistic study based on DFT insights

“…50 The graphical isosurfaces corresponding to ESPs were depicted using VMD 1.9.1 software. 51 A natural bonding orbital (NBO) 52 file with the DMNAO keyword was employed to calculate the required input for MCBO and AV1245 calculations.…”