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dc.contributor.authorGirish, K V S-
dc.contributor.authorGhosh, Subhadip-
dc.date.accessioned2024-12-04T09:09:54Z-
dc.date.available2024-12-04T09:09:54Z-
dc.date.issued2013-08-18-
dc.identifier.citationGhosh, S., Girish, K. V. S., & Ghosh, S. (2013). Evaluation of intramolecular charge transfer state of 4-N, N-dimethylamino cinnamaldehyde using time-dependent density functional theory. Journal of Chemical Sciences (Bangalore, India), 125(4), 933–938.en_US
dc.identifier.urihttps://doi.org/10.1007/s12039-013-0446-2-
dc.identifier.urihttp://idr.niser.ac.in:8080/jspui/handle/123456789/1100-
dc.description.abstractIntramolecular charge transfer of 4-N,N-dimethylamino cinnamaldehyde (DMACA) in vacuum and in five different aprotic solvents has been studied by using time-dependent density functional theory (TDDFT). Polarizable continuum model (PCM) was employed to consider solvent–solute interactions. The potential energy curves were constructed at different torsional angle of N,N-dimethylamino moiety with respect to the adjacent phenyl ring. A large bathochromic shift in our calculated emission and absorption energies for polar solvents is a clear reminiscent of charge transfer nature of the excited state. Finally, the reported results are in agreement with experimental findings.en_US
dc.language.isoenen_US
dc.publisherJournal of Chemical Sciencesen_US
dc.subjectTwisted intermediate charge transfer (TICT)en_US
dc.subjectdensity functional theory (DFT)en_US
dc.subjectdimethylamino cinnamaldehyde (DMACA)en_US
dc.subjectGaussianen_US
dc.titleEvaluation of intramolecular charge transfer state of 4-N, N-dimethylamino cinnamaldehyde using time-dependent density functional theoryen_US
dc.typeArticleen_US
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