1 L a and 1 L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?

Arulmozhiraja, SundaramCoote, Michelle2015-12-101549-9618http://hdl.handle.net/1885/62652The applicability of time-dependent density functional theory (TD-DFT) is tested in describing1La and1Lb π-π*states in indole, azaindole, indene, and benzimidazole. Several density functionals including popular three hybrid functionals (B3LYP, PBE0, and1 L a and 1 L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?201210.1021/ct200768b2015-12-10