Assessment of recently developed exchange-correlation functionals for the description of torsion potentials in π-conjugated molecules

摘要: Newly developed exchange-correlation functionals in density functional theory (DFT) have been applied to describe conjugation effects organic molecules. The performance of the various approaches is assessed through calculation torsion energy profiles and their critical comparison with available experimental data. Our results indicate that OPTX-B95 as well its corresponding hybrid versions perform better than well-established BLYP or B3LYP schemes when dealing π-conjugated In contrast, recently introduced VSXC not reliable other DFT methods for systems examined here.