Second-order nonlinear optical properties of dithienophenazine and TTF derivatives: A butterfly effect of dimalononitrile substitutions

摘要: Using density functional theory (DFT) methods, the nonlinear optical (NLO) properties have been calculated with strong donor-π-conjugation-acceptor configurations. The static first hyperpolarizability (β0) and dynamic (frequency dependent) electric field induced second harmonic generation (EFISHG) (μβ) are for all designed systems. Our DFT calculations show dithienophenazine merged TTF (2) holds larger β0 amplitudes (β0 = 21.04 × 103 a.u.) as compared to its corresponding compounds of merged-difurophenazine (1), dicyclopentaphenazine (3) dipyrrolophenazine (4) derivatives having 16.25 103, 12.69 18.38 a.u., respectively. Furthermore, substitution dimalononitrile [C(CN)2]2 groups at acceptor end these results in new 1a–4a, Interestingly, a butterfly effect on systems 1a–4a has spotted, which not only their robustly but also changes increasing order from 3 < 1 4 2 1a 2a 3a 4a both PBE0/6-31G* CAM-B3LYP/6-31+G* levels theory. For example, increase 1a, 2a, 3, 5, 19 times non level theory, Remarkably, unlike hyperpolarizability, EFISHG (μβω) largest value system 1378.59 10−46 1349.40 esu, TD-DFT performed trace origin hyperpolarizability. It found that lower transition energy higher oscillator strengths cause large especially 4a, consequently stems configuration Thus present intrigue two-step NLO can be used an efficient material.