Influence of acceptors on the optical nonlinearity of 5-4-oxa-1,6,9-trithia-cyclopenta[]-as-indacene-based chromophores with a push-pull assembly: a DFT approach.

Herein, a series of compounds (TPD1-TPD6) having a D-π-A architecture was quantum chemically designed the structural modulation of TPR. Quantum chemical calculations were employed to gain a comprehensive insight into the structural and optoelectronic properties of the designed molecules at the M06/6-311G(d,p) level. Interestingly, all the designed chromophores displayed narrow energy gaps (2.