Synthesis, Structural, Spectroscopic and Quantum Chemical Investigation of a Novel 1,4-Diamino-2,5-dichlorobenzenium Picrate Single Crystal: An Efficient NLO Material

IF 2.4 3区 化学 Q2 CHEMISTRY, ORGANIC
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Abstract

A new organic nonlinear optical single crystal, 1,4-diamino-2,5-dichlorobenzenium picrate (DADCBP) has been successfully grown by solvent slow evaporation method. DADCBP crystallizes in a triclinic structure with the centrosymmetric space setup, P-1. The molecular structure of the grown crystal has been determined by NMR spectral analysis. The existence of discrete functional branches of the crystal has been identified by FTIR spectral study. The optical property of the title crystal has been measured by UV-Vis-NIR spectral analysis. PL spectra reveal the emission bands of the grown crystal. The thermal stability of the harvested crystal has been examined by the TG/DTA study. The dielectric constant and loss have been taken to locate the arrangement of charges in the grown crystal. The quantum chemical studies have been performed to analyze the HOMO/LUMO, molecular geometry, and mulliken atomic charge by B3LYP at the 6-311++G (d,p) level of theory. H···H, O···H, C···H, C···C various intermolecular interactions of hydrogen bonds in the DADCBP molecule have been visualized by the Hirshfeld surface analysis. The nonlinear optical (NLO) characteristics like nonlinear absorption coefficient (β), nonlinear refractive index (n2) and susceptibility (χ(3)) have been examined using the Z-scan technique.

新型 1,4-二氨基-2,5-二氯苯苦味酸盐单晶的合成、结构、光谱和量子化学研究:一种高效 NLO 材料
利用溶剂缓慢蒸发法成功制备出了一种新型有机非线性光学单晶--1,4-二氨基-2,5-二氯苯吡啶甲酸盐(DADCBP)。DADCBP 晶体为三菱结构,空间设置为中心对称的 P-1。通过核磁共振光谱分析,确定了生长晶体的分子结构。傅立叶变换红外光谱研究确定了晶体中存在离散的官能团分支。紫外-可见-近红外光谱分析测量了晶体的光学性质。PL 光谱显示了生长晶体的发射带。通过 TG/DTA 研究考察了所制备晶体的热稳定性。通过测量介电常数和损耗来确定生长晶体中的电荷排列。量子化学研究采用 6-311++G (d,p) 理论水平的 B3LYP 分析了 HOMO/LUMO、分子几何形状和多原子电荷。通过 Hirshfeld 表面分析,对 DADCBP 分子中氢键的 H--H、O--H、C--H、C--C 等各种分子间相互作用进行了可视化分析。利用 Z 扫描技术研究了非线性光学 (NLO) 特性,如非线性吸收系数 (β)、非线性折射率 (n2) 和电感 (χ(3))。
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来源期刊
Polycyclic Aromatic Compounds
Polycyclic Aromatic Compounds 化学-有机化学
CiteScore
3.70
自引率
20.80%
发文量
412
审稿时长
3 months
期刊介绍: The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.
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