Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT

Table 6

DFT/CAM-B3LYP/ 6-311++ results for the linear refractive index and third-order nonlinear susceptibility for the case dynamic () of the EPAF crystal.

Sample
EPAF (this work)	2.02	6793.08
(2E)-3-(3-methylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one (3MPNP) [17]	1.418	277.1
(2E)-1-(4-bromophenyl)-3-[4-methylsulfanyl) phenyl]prop-2-en-1-one (4Br4MSP) [17]	1.363	2.30
(2E)-1-(3-bromophenyl)-3-[4(methylsulfanyl) phenyl]prop-2-en-1-one (3Br4MSP) [17]	1.365	1.99
(2E)-3[4(methylsulfanyl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (4N4MSP) [17]	1.360	2.37