First principles study for the key electronic, optical and nonlinear optical properties of novel donor-acceptor chalcones.

摘要: Using first-principle methods, several key electronic, optical and nonlinear properties are calculated for two recently synthesized chalcone derivatives i.e. (2E)-3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (comp.1) (2E)-3-[4-(dimethylamino)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one (comp.2). The calculation of dipole moment, polarizability , anisotropy as well second hyperpolarizability (usually considered a signature photon absorption phenomenon) performed using density functional theory methods at PBE0/6-311G** level theory. linear average comp.1 comp.2 found to be 32.15×10-24 38.76×10-24esu, respectively. Similarly, the amplitudes reasonably larger mounting 79.31×10-36 181.36×10-36esu, importance donor end is determined by comparing p-methylphenyl group with that N,N-dimethylaniline results remarkable increase in its amplitude, which ∼2 times compared owing stronger donor-acceptor configuration comp.2. Interestingly, comparison static third-order polarizabilities shows ∼13 ∼29 than para-nitroaniline (a typical standard push-pull NLO-phore) same theory, indicates real time NLO application our titled compounds. Time dependent (TD-DFT) calculations along frontier molecular orbitals, states (DOS), analysis electrostatic potential (MEP) diagrams used trace origin electro-optical structure property relationships.