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dc.contributor.authorNarra, Sudhakaren_US
dc.contributor.authorChang, Shu-Weien_US
dc.contributor.authorWitek, Henryk A.en_US
dc.contributor.authorShigeto, Shinsukeen_US
dc.date.accessioned2014-12-08T15:22:23Z-
dc.date.available2014-12-08T15:22:23Z-
dc.date.issued2012-02-01en_US
dc.identifier.issn0947-6539en_US
dc.identifier.urihttp://dx.doi.org/10.1002/chem.201103235en_US
dc.identifier.urihttp://hdl.handle.net/11536/15843-
dc.description.abstractLow-lying excited electronic states of an important class of molecules known as pushpull chromophores are central to understanding their potential nonlinear optical properties. Here we report that a combination of high-sensitivity nanosecond time-resolved dispersive IR spectroscopy and DFT calculations on p-nitroaniline (PNA), a prototypical pushpull molecule, reveals that PNA in the lowest excited triplet state has a partial quinoid structure. In this structure, the quinoid configuration is restricted to a part of the phenyl ring adjacent to the NO2 group. The partial quinoid structure of PNA cannot be explained by a commonly used hybrid of a neutral form and a zwitterionic charge-transfer form. Our findings not only cast doubt on the general applicability of the classical way of looking at excited states, based exclusively on characteristic resonance structures, but also provide deeper insights into excited-state structure of highly polarizable molecular systems.en_US
dc.language.isoen_USen_US
dc.subjectdensity functional calculationsen_US
dc.subjectexcited statesen_US
dc.subjectIR spectroscopyen_US
dc.subjectpush-pull chromophoresen_US
dc.subjecttime-resolved spectroscopyen_US
dc.titleIs Our Way of Thinking about Excited States Correct? Time-Resolved Dispersive IR Study on p-Nitroanilineen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/chem.201103235en_US
dc.identifier.journalCHEMISTRY-A EUROPEAN JOURNALen_US
dc.citation.volume18en_US
dc.citation.issue9en_US
dc.citation.spage2543en_US
dc.citation.epage2550en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000300691000014-
dc.citation.woscount5-
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