第14组A-A'债券的性质和强度
Daniela Rodrigues Silva1, Eva Blokker1, J Martijn van der Schuur2
1Department of Chemistry and Pharmaceutical Sciences, AIMMS, Vrije Universiteit Amsterdam De Boelelaan 1108 Amsterdam 1081 HZ The Netherlands f.m.bickelhaupt@vu.nl https://www.theochem.nl.
替代剂中的绝缘体质质量通过削弱碳-碳键和加强-键来影响碳-碳键,这是由于相互竞争的排斥力和吸引力. 这为调整化学键强度提供了洞察力.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 了解14组元素-元素键 (A-A) 的稳定性对于设计新材料至关重要.
- 替代体体对这些键的影响是复杂的,并且在不同元素之间有所不同.
研究的目的:
- 调查替代体体积对碳-碳 (C-C) 和- (Si-Si) 键的稳定性的影响.
- 阐明控制这些效应的底层硬质机制.
- 将分析扩展到C-Si键和更重的14组元素.
主要方法:
- 使用密度函数理论 (DFT) 进行量子化学计算.
- 在R3A-AR3系统上从H3到t-Bu3的替代物 (R) 的系统变化 (A = C,Si).
- 结合分析以解释硬质效应.
主要成果:
- 增加硬质体积会削弱C-C键,但会强化Si-Si键,直到一定程度.
- C-Si 债券表现出中间行为.
- 较重的14组元素 (Ge,Sn,Pb) 对替代物质质量对键强度的敏感性降低.
结论:
- 绝缘效应是由保利驱逐力和分散力的相互作用引起的.
- 这些发现为调整14组元素中的A-A和A-A'债券强度提供了设计原则.
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