Crystal Structures, Optical Properties, and TD-DFT Study of a Zinc(II) Schiff-Base Complex Derived from Salicylaldehyde and N-1-(3-aminopropyl)Propane-1,3-Diamine

AlDamen Murad A.; Charef Noureddine; Juwhari Hassan K.; Sweidan Kamal; Mubarak Mohammad S.; Peters Dennis G.

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Crystal Structures, Optical Properties, and TD-DFT Study of a Zinc(II) Schiff-Base Complex Derived from Salicylaldehyde and N-1-(3-aminopropyl)Propane-1,3-Diamine

机译：水杨醛和N-1-（3-氨基丙基）丙烷-1,3-二胺衍生的锌（II）Schiff碱配合物的晶体结构，光学性质和TD-DFT研究

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A zinc(II) complex of the pentadentate Schiff base ligand 2,2'(((azanediylbis(propane-3,1-diyl))bis(azanylylidene))bis(methanylylidene))diphenol was synthesized by reaction of the ligand with Zn(OAc)(2). Reaction of salicylaldehyde with N-1-(3-aminopropyl)propane-1,3-diamine [HN(C3H6NH2)(2)] in absolute ethanol was used to prepare the ligand. Non-merohedrally twinned crystals of the complex were characterized by single-crystal XRD and found to be in the monoclinic system, space group P2(1), with the following lattice parameters: a = 14.6594(8) angstrom, b = 11.6908(7) angstrom, c = 23.2789(14) angstrom, and beta = 105.520(3)degrees. Luminescent characteristics of this complex were investigated in the solid state. Computational study of the electronic properties of this complex with the aid of time-dependent density functional theory (TD-DFT) showed good agreement with experimental data and hence consolidated the assignment of the state as ligand centered charge transfer. This complex exhibits a strong fluorescence with a broad blue emission maximum centered at 442 nm.

机译：五配位席夫碱配体2,2'（（（氮杂二基双（丙烷-3,1-二基））双（氮杂亚烷基））双（甲炔基））双酚的锌（II）配合物是通过配体与Zn的反应合成的（OAc）（2）。将水杨醛与N-1-（3-氨基丙基）丙烷-1,3-二胺[HN（C3H6NH2）（2）]在无水乙醇中的反应用于制备配体。非单晶孪晶的复合物的特征是单晶XRD，发现在单斜晶系，空间群P2（1）/ n，具有以下晶格参数：a = 14.6594（8）埃，b = 11.6908 （7）埃，c = 23.2789（14）埃，β= 105.520（3）度。在固态下研究了该配合物的发光特性。借助时变密度泛函理论（TD-DFT）对这种配合物的电子性质进行的计算研究表明与实验数据吻合良好，因此巩固了以配体为中心的电荷转移状态的分配。该复合物显示出强烈的荧光，并具有以442 nm为中心的宽广蓝色发射最大值。

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来源
《Journal of chemical crystallography》 |2016年第12期|共10页
作者
AlDamen Murad A.; Charef Noureddine; Juwhari Hassan K.; Sweidan Kamal; Mubarak Mohammad S.; Peters Dennis G.;
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正文语种 eng
中图分类晶体学;
关键词
Crystal structure; Schiff base; TD-DFT; PL fluorescence; Non-merohedral twin;

机译：晶体结构;席夫碱;TD-DFT;PL荧光;非面体孪晶;

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1. Crystal Structures, Optical Properties, and TD-DFT Study of a Zinc(II) Schiff-Base Complex Derived from Salicylaldehyde and N-1-(3-aminopropyl)Propane-1,3-Diamine [J] . AlDamen Murad A., Charef Noureddine, Juwhari Hassan K., Journal of chemical crystallography . 2016,第10a12期

机译：水杨醛和N-1-（3-氨基丙基）丙烷-1,3-二胺衍生的锌（II）Schiff碱配合物的晶体结构，光学性质和TD-DFT研究
2. Copper(II) and Zinc(II) Complexes Derived from N,N’-Bis(4-bromosalicylidene)propane-1,3-diamine: Syntheses, Crystal Structures and Antimicrobial Activity [J] . Yu-Mei Hao Acta Chimica Slovenica . 2021,第1期

机译：衍生自N，N'-BIS（4-溴代基硅氧烷）丙烷-1,3-二胺的铜（II）和锌（II）复合物：合成，晶体结构和抗微生物活性
3. Synthesis, Structures, and Antimicrobial Studies of Copper(II) and Zinc(II) Complexes with Schiff Bases Derived from 2-Acetylpyridine and Propane-1,3-diamine [J] . Wen-Yan Fang, Feng-Wu Wang Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry . 2012,第1期

机译：具有2-乙酰吡啶和丙烷-1,3-二胺的席夫碱的铜（II）和锌（II）配合物的合成，结构和抗菌研究
4. Synthesis, crystal structure, thermal and nonlinear optical properties of new metal-organic single crystal: Tetrabromo (piperazinium) zincate (II) (TBPZ) [C] . K. Boopathi, S. Moorthy Babu, P. Ramasamy DAE Solid State Physics Symposium . 2018

机译：新金属 - 有机单晶的合成，晶体结构，热和非线性光学性能：Tetrabromo（Piperazinium）锌酸锌（II）（TBPZ）
5. STUDIES INVOLVING SCHIFF BASES AND THEIR ZINC(II) COMPLEXES: I. EQUILIBRIA AND TRANSAMINATION RATES OF VITAMIN B SUB 6 COMPOUNDS. II. TRANSIMINATION KINETICS OF SALICYLALDEHYDE SCHIFF BASES [D] . FELTY, WAYNE LEE. 1971

机译：席夫夫碱及其锌（II）配合物的研究：I.维生素B Sub 6化合物的平衡和氨基转移率。二。水杨醛席夫酸酯基的跃迁动力学
6. Synthesis of Two Potentially Heptadentate (N4O3) Schiff-base Ligands Derived from Condensation of Tris(3-aminopropyl)-amine and Salicylaldehyde or 4-Hydroxysalicylaldehyde. Nickel(II) and Copper(II) Complexes of the Former Ligand. [O] . Hassan Keypour, Sadegh Salehzadeh, R. V. Parish 2002

机译：三（3-氨基丙基）-胺与水杨醛或4-羟基水杨醛缩合衍生的两种潜在的七齿（N4O3）Schiff碱配体的合成。前配体的镍（II）和铜（II）配合物。
7. Synthesis and crystal structure of a polymeric zinc(II) complex derived from 4-nitro- phenylacetic acid and propane-1,3-diamine [O] . G-H. Sheng, X-S. Cheng, Z-L. You, 2014

机译：衍生自4-硝基 - 苯乙酸和丙-1,3-二胺的聚合锌（II）配合物的合成和晶体结构

Crystal Structures, Optical Properties, and TD-DFT Study of a Zinc(II) Schiff-Base Complex Derived from Salicylaldehyde and N-1-(3-aminopropyl)Propane-1,3-Diamine

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