1 L a and 1 L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?
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Arulmozhiraja, Sundaram
Coote, Michelle
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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
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Journal of Chemical Theory and Computation (JCTC)
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2037-12-31