International Scholarly Research Notices

Research Article

Theoretical Study of Effect of the Number of N,N-dimethyl-4-nitroaniline Units in Novel “Parallel Connection” Chromophores on Its Nonlinear Optical Properties

Table 1

Linear and nonlinear properties of the designed “parallel connection” chromophores are calculated by ZINDO.
No. Δ 𝜇 e g (D) 𝜇 e g (D) 𝜇 𝑔 a (D) 𝜆 m a x b (nm) Δ 𝜆 c 𝐸 e g (ev) 𝛽 0 ( 1 0 − 3 0 e s u ) 𝐸 d
1DMNA6.1386.1388.07369.903.35224.11.0
2DMNA6.0866.10411.31331.838.13.73619.00.8
3DMNA7.8718.10015.77335.034.93.70144.11.8
4DMNA−0.9551.16519.75332.037.93.734−0.1−0.004
5DMNA0.3323.21024.34332.737.23.7271.10.05
a Dipole moment at ground state. b The absorption maximum wavelength. c Blue shift of the absorption maximum wavelength (the values were calculated according to following method: Δ 𝜆 = 𝜆 m a x of 1DMNA— 𝜆 m a x of “parallel connection” chromophores.). d Enhancement of 𝛽 0 of “parallel connection” chromophores compared with that of 1DMNA (the values were calculated according to following method: 𝛽 0 of chromophores containing DMNA units/ 𝛽 0 of 1DMNA).