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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Synthesis, structure characterization, photoluminescence properties and TD–DFT calculations for two new borates
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Synthesis, structure characterization, photoluminescence properties and TD–DFT calculations for two new borates

机译：两种新硼酸盐的合成，结构表征，光致发光性能和TD-DFT计算

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Due to their rich structural chemistry and wide variety of applications, borate materials have provided a rich area of research. In a continuation of this research, diethylammonium bis(2‐oxidobenzoato‐κ 2 O 1 , O 2 )borate, C 4 H 12 N + ·BO 4 (C 7 H 4 O) 2 ? , (1), and propylammonium bis(2‐oxidobenzoato‐κ 2 O 1 , O 2 )borate, C 3 H 10 N + ·BO 4 (C 7 H 4 O) 2 ? , (2), have been synthesized by the reaction of boric acid with salicylic acid under ambient conditions. In both structures, the B atom exhibits a slightly distorted tetrahedral environment formed by the bidentate coordination of two salicylate anions via the O atoms of the central carboxylate and oxide groups. In the crystals of salts (1) and (2), mixed cation–anion layers lying parallel to the (101) plane are formed through N—H…O, C—H…O and C—H…π/N—H…O hydrogen‐bonding interactions, resulting, in each case, in a two‐dimensional supramolecular architecture in the solid state. The photoluminescence properties of the salts were studied using the as‐synthesized samples and reveal that salts (1) and (2) both display a strong blue‐light emission, with maxima at 489 and 491?nm, respectively. In DFT/TD–DFT (time‐dependent density functional theory) studies, the blue emission appears to be derived from an intramolecular charge transfer (ICT) excited state. In addition, IR and UV–Vis spectroscopies were used to investigate the title salts.
机译：由于其丰富的结构化学和各种各样的应用，硼化物材料提供了丰富的研究领域。在该研究的延续中，二乙基铵双（2-氧酰胺酰胺-κ2℃，O 2）硼酸硼，C 4 H 12 N +·BO 4（C 7 H 4 O）2？ （1）和丙基二酮（2-氧酰胺酰胺-κ2 O 1，O 2）硼酸盐，C 3 H 10 N +·BO 4（C 7 H 4 O）2？ （2），通过硼酸与水杨酸在环境条件下的反应合成。在两个结构中，B原子表现出通过由中央羧酸盐和氧化物基团的O原子的两种水杨酸盐阴离子的二齿协调形成略微失真的四面体环境。在盐（1）和（2）的晶体中，平行于（101）平面的混合阳离子阴离子层通过N-H ... o，C-H ... o和C-H ...π/ N-H形成o氢键相互作用，在每种情况下，在固态中以二维超分子架构中的。使用AS合成的样品研究盐的光致发光性质，并揭示盐（1）和（2）均显示出强烈的蓝光发射，分别在489和491Ω·NM处具有最大值。在DFT / TD-DFT（时间依赖密度函数理论）研究中，蓝色发射似乎来自分子内电荷转移（ICT）激发状态。此外，使用IR和UV-Vis光谱研究来研究标题盐。

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