过渡金属原子在非共价键中的参与
1Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300, USA. steve.scheiner@usu.edu.
Physical chemistry chemical physics : PCCP
|October 23, 2024
概括
过渡金属可以形成强大的非共价键,作为易斯酸. 这些d块债券表现出显著的协同价值,并为化学结合提供了新的见解.
科学领域:
- 无机化学 无机化学 有机化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 非共价相互作用,包括素,素,素和素键,已经得到了很好的证实. 这些涉及 σ 和 π 孔键.
- 对于d块过渡金属参与类似的易斯酸性相互作用的潜力仍然不太被探索.
研究的目的:
- 系统地研究d块过渡金属在非共价结合中的易斯酸性能力.
- 探索过渡金属和核友之间形成的键的性质和强度.
主要方法:
- 用密度函数理论 (DFT) 的计算来建模相互作用.
- 研究了各种各样的d块金属 (3-12组).
- 研究了中性MXn分子 (X = Cl,O) 与氨 (NH3) 作为核的相互作用.
主要成果:
- 由过渡金属形成的MN债券通常比它们的p块对应物更强.
- 这些过渡金属-键中的许多都显示出相当大的协同价值.
- 揭示了金属在周期表中的位置 (行和列) 和连接物环境对键性质的影响.
结论:
- D-块过渡金属可以有效地作为易斯酸,形成强大的非对应键.
- 这些过渡金属介导的债券代表了已知的σ和π孔结合相互作用的显著延伸.
- 这些发现为理解和利用化学和材料科学中基于过渡金属的非共价相互作用提供了基础.
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