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DC Field | Value | Language |
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dc.contributor.author | Girish, K V S | - |
dc.contributor.author | Ghosh, Subhadip | - |
dc.date.accessioned | 2024-12-04T09:09:54Z | - |
dc.date.available | 2024-12-04T09:09:54Z | - |
dc.date.issued | 2013-08-18 | - |
dc.identifier.citation | Ghosh, 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.uri | https://doi.org/10.1007/s12039-013-0446-2 | - |
dc.identifier.uri | http://idr.niser.ac.in:8080/jspui/handle/123456789/1100 | - |
dc.description.abstract | Intramolecular 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.iso | en | en_US |
dc.publisher | Journal of Chemical Sciences | en_US |
dc.subject | Twisted intermediate charge transfer (TICT) | en_US |
dc.subject | density functional theory (DFT) | en_US |
dc.subject | dimethylamino cinnamaldehyde (DMACA) | en_US |
dc.subject | Gaussian | en_US |
dc.title | Evaluation of intramolecular charge transfer state of 4-N, N-dimethylamino cinnamaldehyde using time-dependent density functional theory | en_US |
dc.type | Article | en_US |
Appears in Collections: | Journal Papers |
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