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

Arulmozhiraja, Sundaram; Coote, Michelle

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

Date

2012

Authors

Arulmozhiraja, Sundaram

Coote, Michelle

Publisher

American Chemical Society

Abstract

The 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, and