Experimental and Theoretical Vibrational Spectra of Sideridiol Isolated from Sideritis Species

Synthesis, characterization and theoretical studies of novel sulfonamide-aldehydes derivatives having tautomeric forms

“…From a different angle, MEP analysis is a very useful indicater the determination of electrophilic and nucleophilic reactions (critical sites), additionally hydrogenbonding interactions. [21][22][23] In this part, the MEP surfaces of M1 (forms I, II and III) and M4 (forms I, II and III) compounds (MEP maps) were computed with DFT-B3LYP/6-311+G(d,p) function/basis set over the optimized structures (in gas phase) by using *chk forms. The obtained molecular electrostatic potential maps were shown as in Figure 3.…”

Synthesis, spectral characterization, crystal structure and computational investigation of 2-formyl-6-methoxy-3-carbethoxy quinoline as potential SARS-CoV inhibitor

“…Density functional theory (DFT) is one of the popular computational chemistry techniques to understand the molecular structure and its application, which is growing quickly. It is a successful and promising approach in theoretical estimations such as total energy of the system, atomic charge, electric and magnetic properties, vibrational frequencies, atomization energies, ionization energies, and reaction pathways [ [31] , [32] , [33] , [34] , [35] , [36] ].…”