naa a22 4500 51073443X CHVBK 20180411083004.0 cr unu---uuuuu 180411e20130701xx s 000 0 eng 10.1007/s12039-013-0446-2 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0446-2 Evaluation of intramolecular charge transfer state of 4- N , N -dimethylamino cinnamaldehyde using time-dependent density functional theory [Elektronische Daten] [SURAJIT GHOSH, K GIRISH, SUBHADIP GHOSH] 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. Graphical Abstract 4-N,N-dimethylamino cinnamaldehyde (DMACA) exhibits an excited state intramolecular charge transfer process, where the donor moiety is twisted at ~90- angle with the adjacent phenyl group. The twisted conformer (θ~ 90-) carries predominately nπ* transition character (HOMO-1 to LUMO) with localized donor lone pair which becomes available for charge transfer to the π* orbital of the acceptor (C=O) moiety. Indian Academy of Sciences, 2013 Twisted intermediate charge transfer (TICT) nationallicence density functional theory (DFT) nationallicence dimethylamino cinnamaldehyde (DMACA) nationallicence Gaussian nationallicence GHOSH SURAJIT Department of Physics and Technophysics, Vidyasagar University, 721 102, Midnapore, India aut GIRISH K. School of Chemical Sciences, National Institute of Science Education and Research, 751 005, Bhubaneswar, India aut GHOSH SUBHADIP School of Chemical Sciences, National Institute of Science Education and Research, 751 005, Bhubaneswar, India aut Journal of Chemical Sciences Springer India 125/4(2013-07-01), 933-938 0974-3626 125:4<933 2013 125 12039 https://doi.org/10.1007/s12039-013-0446-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0446-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- GHOSH SURAJIT Department of Physics and Technophysics, Vidyasagar University, 721 102, Midnapore, India aut NATIONALLICENCE 700 1- GIRISH K. School of Chemical Sciences, National Institute of Science Education and Research, 751 005, Bhubaneswar, India aut NATIONALLICENCE 700 1- GHOSH SUBHADIP School of Chemical Sciences, National Institute of Science Education and Research, 751 005, Bhubaneswar, India aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/4(2013-07-01), 933-938 0974-3626 125:4<933 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer