在σ-孔结合复合体中,Pd和Pt金属原子作为电子捐赠体
Wiktor Zierkiewicz1, Beata Kizior1, Mariusz Michalczyk1
1Wrocław University of Science and Technology, Faculty of Chemistry, Wybrzeże Wyspiańskiego 27, 50-370 Wroclaw, Poland. wiktor.zierkiewicz@pwr.edu.pl.
Physical chemistry chemical physics : PCCP
|September 23, 2023
概括
像和这样的第10组金属可以捐赠电子,形成强大的pnicogen,chalcogen和halogen键. 纽带强度随着相互作用原子的大小而增加,形成的纽带比更强.
科学领域:
- 计算化学的计算化学
- 无机化学 无机化学 有机化学
- 超分子化学 超分子化学
背景情况:
- 第10组过渡金属 (Pd,Pt) 可以参与非共价相互作用.
- 基因,基因和基因键是重要的非共价相互作用.
- 了解这些键中的电子捐赠对于材料科学至关重要.
研究的目的:
- 系统地评估10组金属中Pd和Pt的电子捐赠能力.
- 研究涉及这些金属的pnicogen,chalcogen和素键的形成和强度.
- 探索影响这些非共价键强度的因素.
主要方法:
- 使用了量子化学计算.
- 系统评估 Pd 和 Pt 作为电子捐赠者.
- 与易斯酸 (AFx分子) 相互作用的分析.
主要成果:
- 观察到强大的非共价键 (6-20 kcal mol-1),电子捐赠来自M d-轨道.
- 形成的债券比更强.
- 纽带强度随着易斯酸中相互作用原子 (A) 的大小而增加.
- 对较小的A原子观察到键强度的顺序 (pnicogen < chalcogen < halogen),但对较大的原子来说却有所减少.
- 金属上的联体原子对键强度的影响很小.
结论:
- 第10组过渡金属有效地作为电子捐赠者,在pnicogen, chalcogen 和 halogen 键中起作用.
- 金属标识 (Pt与Pd) 和易斯酸的性质显著影响结合强度.
- 这些非共价键对金属协调环境的电子结构有微妙的影响.
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