一个新的 (II) 复合物与N,S供体希夫基:结构特征,DFT,TD-DFT研究和催化调查
Manas Chowdhury1, Niladri Biswas2, Sandeepta Saha3
1Department of Chemistry, West Bengal State University, Barasat, Kolkata-700126, India. manaschem11@gmail.com.
Acta chimica Slovenica
|December 21, 2023
概括
一种新的 (II) 硫化亚复合物被合成和特征化. 这个复合体表现出使用酶动力学评估的催化活性,其速率常数为708 h-1.
科学领域:
- 协调化学 协调化学
- 有机金属化学 有机金属化学
- 催化剂是一种催化剂.
背景情况:
- 西米卡巴连接体是协调化学中的多功能构建块.
- 尼克尔复合物被用于各种催化应用.
- 来自化物和二氧化基的希夫基联体提供可调节的电子和硬质性质.
研究的目的:
- 为了合成和表征一种新的单核 ((II) 西米亚巴复合物.
- 用计算方法研究合成复合物的电子性质.
- 在模型反应中评估 (II) 复合物的催化潜力.
主要方法:
- 从p-anisaldehyde和thiosemicarbazide中合成 (II) 硫化碳复合物.
- 使用光谱技术 (例如,IR,UV-Vis,NMR) 和单晶X射线衍射进行表征.
- 使用时间依赖密度函数理论 (TD-DFT) 与可极化连续模型 (PCM) 的电子光谱的计算模拟.
主要成果:
- 成功合成并充分阐明单核 (II) 硫化碳复合物的结构 (1).
- TD-DFT计算为电子转换提供了洞察力,模拟了实验性电子光谱.
- 该复合体表现出催化活性,迈凯利斯-门运动分析得出速率常数 (kcat) 约为708h-1.
结论:
- 一个新的 (II) 硫化碳复合物已成功合成和表征.
- 这项研究强调了TD-DFT在理解这些复杂物体的电子特性方面的实用性.
- 该复合体显示出有前途的催化性能,表明了在催化中的潜在应用.
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