沉重的平基因原子作为电子捐赠者在西格玛孔键中
Akhtam Amonov1, Steve Scheiner2
1Department of Optics and Spectroscopy Engineering Physics Institute, Samarkand State University, University blv. 15, Samarkand 140104, Uzbekistan.
Physical chemistry chemical physics : PCCP
|September 1, 2023
概括
这项研究探讨了由,,和化合物形成的西格玛孔键. DFT计算显示了中度至强度的结合强度,具有结晶和溶液识别的潜力.
科学领域:
- 计算化学是一种计算化学.
- 超分子化学 超分子化学
- 化学结合物是一种化学结合物.
背景情况:
- 西格玛孔键是关键的非共价相互作用.
- 了解它们的优势和影响它们的因素是关键.
研究的目的:
- 为了评估由ZH3和ZMe3 (Z = N,P,As,Sb) 作为电子捐赠者形成的西格玛孔键的强度.
- 为了研究各种各样的键类型,包括H键,素键,素键,pnicogen键和tetrel键.
- 评估用甲基组取代气对键强度的影响.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 对化易斯酸及其类型的键类型的分析.
- 结构和核磁共振 (NMR) 屏蔽数据的评估.
主要成果:
- 所有Z原子 (N,P,As,Sb) 都形成中高强度 (3-40+ kcal mol-1) 的键.
- 通常形成最强的键,但较重的元素在特定情况下 (例如,键) 显示了相似或更强的相互作用.
- 与化物相比,甲基化通常会加强这些西格玛孔键.
结论:
- 该研究量化了各种元素和键类型的西格玛孔键强度.
- 研究结果表明,这些债券是普遍存在的和可调节的.
- 提供的数据可以帮助在水晶和溶液中实验性地识别这些相互作用.
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