Abstract
The ground and lowest-lying singlet excited state geometries and dipole moments of trans-4-N,N-dimethylamino- 4’-nitro-stilbene (DNS) derivative and the trans-4-N,N-dimethyl-amino-4’-cyanostilbene (DCS) derivative are calculated at the B3LYP level of theory for the first time in this work. The vertical excitation energies and the fluorescence emission energies are obtained for the two species. The calculated results are compared with available experimental results and show good consistency. The molecular orbital analyses in these molecules have been performed. The comparison of the atomic charge distributions in the ground and excited states of both the DNS derivative and DCS derivative implies the intra molecular charge transfer (ICT) process during the excitation period.
Highlights
During the past several years, the field of electro optical organic and nonlinear optical material has received extensive attention [1,2,3] because of their possible application as fluorescence probes, electro optical switches and chemical sensors
It is known that twisting of the benzonitrilo and dimethylamino C-N bond in N,N-dimethylaminobenzonitrile (DMABN) could lead to a twisted intramolecular charge transfer (TICT) state, which is responsible for the dual fluorescence [9,10] or displays stokes-shifted fluorescence [11] in polar solvents
The optimized structural parameters of the ground and lowestlying singlet excited states of DNS derivative and the DCS derivative calculated at B3LYP density functional method have been listed in Table 1 of the Supporting Information which are in accordance with the atom numbering scheme shown in these figures
Summary
During the past several years, the field of electro optical organic and nonlinear optical material has received extensive attention [1,2,3] because of their possible application as fluorescence probes, electro optical switches and chemical sensors. Ground and lowest-lying singlet excited state geometries of DNS derivative and the DCS derivative
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