Acidities of Azoles in the Gas Phase and in DMSO - An Ab Initio and DFT Study

摘要: Acidity of azoles, a very important family biological molecules with useful pharmacological applications, is examined in the gas phase and DMSO. The proton affinities corresponding conjugate bases are calculated by G3 computational scheme used as measure acidity. A good accordance available experimental data obtained. It confirmed that acidity increases number nitrogen atoms five-membered ring. deprotonation energies interpreted triadic formula. turns out azoles result final state effect relaxation energy contribution. shown, using NICS(1) values, aromatic compounds their character N atoms. also found aromaticity slightly upon deprotonation. DMSO considered isodensity polarized continuum model (IPCM) at DFT-B3LYP level. agreement access...