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首页> 外文期刊>Optical Materials >Structural characterizations, Hirshfeld surface analyses, and third- order nonlinear optical properties of two novel chalcone derivatives
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Structural characterizations, Hirshfeld surface analyses, and third- order nonlinear optical properties of two novel chalcone derivatives

机译：两种新型查尔酮衍生物的结构表征，Hirshfeld表面分析和三阶非线性光学性质

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摘要

We report synthesis, characterizations, structure-property relationships, and third-order nonlinear optical studies for two new chalcone derivatives, (2E)-1-(anthracen-9-yl)-3-(4-bromophenyl)prop-2-en-1-one (Br-ANC) and (2E)-1-(anthracen-9-yl)-3-(4-chlorophenyl)prop-2-en-1-one (CI-ANC). These derivatives were crystallized in the centrosymmetric monoclinic P2(1)/c crystal structure. The intermolecular interactions of both the crystals were visualized by Hirshfeld surface analyses (HSA). The crystals are thermally stable up to their melting points (180.82 and 191.16 degrees C for Cl-ANC and Br-ANC, respectively). The geometry optimizations, FT-IR spectra, H-1 and C-13 NMR spectra, electronic absorption spectra, electronic transitions, and HOMO-LUMO energy gaps were studied by Density Functional Theory (DFT) at B3LYP/6-311-FG(d, p) level. The theoretical results provide excellent agreement with experimental findings. The electric dipole moments, static polarizabilities, molecular electrostatic potentials (MEP) and global chemical reactivity descriptors (GCRD) were also theoretically computed. The materials exhibited good nonlinear absorption (NLA), nonlinear refraction (NLR) and optical limiting (OL) behavior under diode-pumped solid-state (DPSS) continuous wave (CW) laser excitation (532 nm and 200 mW). The NLO parameters such as NLA coefficient ((beta similar to 10(-5) cmW(-1)), NLR index (n(2)similar to 10(-10) cm(2) W-1) and third-order NLO susceptibilities (chi(3)similar to 10(-7) esu) were measured. Further, we estimated one-photon and two-photon figures of merit, which satisfy the demands (W > 1 and T < 1) for all-optical switching. Thus, the present chalcone derivatives with anthracene moiety are potential materials for OL and optical switching applications. (C) 2017 Elsevier B.V. All rights reserved.
机译：我们报告了两个新的查尔酮衍生物，（2E）-1-（蒽-9-基）-3-（4-溴苯基）丙-2-烯的合成，表征，结构性质关系和三阶非线性光学研究-1-酮（Br-ANC）和（2E）-1-（蒽-9-基）-3-（4-氯苯基）丙-2-烯-1-酮（CI-ANC）。这些衍生物在中心对称的单斜P2（1）/ c晶体结构中结晶。通过Hirshfeld表面分析（HSA）可以看到两种晶体的分子间相互作用。晶体在高达熔点（Cl-ANC和Br-ANC分别为180.82和191.16摄氏度）时具有热稳定性。使用密度泛函理论（DFT）在B3LYP / 6-311-FG上研究了几何优化，FT-IR光谱，H-1和C-13 NMR光谱，电子吸收光谱，电子跃迁和HOMO-LUMO能隙（ d，p）级。理论结果与实验结果非常吻合。理论上还计算了电偶极矩，静态极化率，分子静电势（MEP）和整体化学反应性描述符（GCRD）。在二极管泵浦固态（DPSS）连续波（CW）激光激发（532 nm和200 mW）下，这些材料表现出良好的非线性吸收（NLA），非线性折射（NLR）和光学极限（OL）行为。 NLO参数，例如NLA系数（（类似于10（-5）cmW（-1）的beta），NLR指数（类似于10（-10）cm（2）W-1的n（2））和三阶测量了NLO磁化率（chi（3）类似于10（-7）esu），此外，我们估算了满足所有条件（W> 1和T <1）的一光子和两光子品质因数。因此，本发明的具有蒽部分的查耳酮衍生物是用于OL和光交换应用的潜在材料（C）2017 Elsevier BV保留所有权利。

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