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

Date

2012

Authors

Arulmozhiraja, Sundaram
Coote, Michelle

Journal Title

Journal ISSN

Volume Title

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

Description

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Citation

Source

Journal of Chemical Theory and Computation (JCTC)

Type

Journal article

Book Title

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Access Statement

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DOI

10.1021/ct200768b

Restricted until

2037-12-31