在[(L) AuCl]...[(L') AuCl]二极管中发生的有机性相互作用:实验和理论校准
Erik Andris1, Prokopis C Andrikopoulos2, Jiří Schulz1
1Department of Organic Chemistry, Faculty of Science, Charles University , Hlavova 2030, CZ-128 43 Prague 2, Czech Republic.
Journal of the American Chemical Society
|January 16, 2018
概括
黄金中的有吸引力的友好相互作用对复杂的稳定性至关重要. 这些可与键相比的相互作用被用实验和理论方法对充电和中性复合物量化.
科学领域:
- 无机化学
- 计算化学
- 超分子化学
背景情况:
- 对于稳定金属离子复合物至关重要的是金属友互动,包括气友互动.
- 黄金 (I) 复合物与素或N-异环碳素配体是研究这些相互作用的常见目标.
研究的目的:
- 通过实验和理论来评估封闭外黄金二次体中的光友相互作用的强度.
- 测试这些相互作用的量子化学方法.
- 为了比较好友,双极-双极和连接体间分散力的贡献.
主要方法:
- 对充电黄金的结合能量的气相实验性确定.
- 高级相关量子化学计算 (CCSD) 校准SCS-MP2/CBS) 用于基准测试.
- 对中性黄金的验证方法的应用.
主要成果:
- 总体吸引力相互作用范围为充电二极体的 100-165 kJ mol-1 和中性二极体的 70-105 kJ mol-1.
- 在中性二次体中,纯氧友相互作用贡献了25-30kJmol-1.
- 双极-双极和双间分散相互作用也对整体结合有显著的贡献.
结论:
- 黄金二极体中的友好相互作用很大,与强键的强度相当或超过.
- 综合实验和理论方法可提供这些重要的非共价相互作用的可靠量化.
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