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

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dc.contributor.authorArulmozhiraja, Sundaram
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T23:06:10Z
dc.date.issued2012
dc.date.updated2015-12-10T08:51:47Z
dc.description.abstractThe 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
dc.identifier.issn1549-9618
dc.identifier.urihttp://hdl.handle.net/1885/62652
dc.publisherAmerican Chemical Society
dc.sourceJournal of Chemical Theory and Computation (JCTC)
dc.title1 L a and 1 L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?
dc.typeJournal article
local.bibliographicCitation.issue2
local.bibliographicCitation.lastpage584
local.bibliographicCitation.startpage575
local.contributor.affiliationArulmozhiraja, Sundaram, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidArulmozhiraja, Sundaram, u4633119
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030305 - Polymerisation Mechanisms
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo860606 - Plastics in Primary Forms
local.identifier.ariespublicationU4217927xPUB721
local.identifier.citationvolume8
local.identifier.doi10.1021/ct200768b
local.identifier.scopusID2-s2.0-84857080564
local.identifier.thomsonID000300141600020
local.type.statusPublished Version

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