Journal of Theoretical & Computational Science
Open Access

Abstract

Computational Investigations about the Ground and Excited States Properties of Trans-4-N,N-Dimethylamino-4-Nitro-Stilbene (DNS) and Trans-4-N,N-Dimethyl-Amino-4-Cyanostilbene (DCS) Derivatives

Ang-yang Yu and Jing Y

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.