BeM(CO) 3- (M = Co, Rh, Ir) 和 BeM(CO) 3 (M = Ni, Pd, Pt):在零氧化状态下具有三重结合的终端
Yu-Qian Liu1, Amlan J Kalita2, Hui-Yu Zhang1
1Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China.
The Journal of chemical physics
|May 13, 2024
概括
这项研究探讨了 - 金属碳化合物复合物,揭示了处于零氧化状态的终端. 结合分析显示了这些新型化合物中的dative相互作用,而不是四重键.
科学领域:
- 有机金属化学 有机金属化学
- 计算化学计算化学
- 无机化学 无机化学 有机化学
背景情况:
- 在金属碳烯复合体中探索新型的结合模式.
- 研究在低氧化状态化合物中的作用.
研究的目的:
- 研究BeM(CO) 3- (M = Co, Rh, Ir) 和BeM(CO) 3 (M = Ni, Pd, Pt) 复合体中的电子结构和结合.
- 为了确定 - 金属键的性质和的氧化状态.
主要方法:
- 使用单参考和多参考方法进行详细的潜在能源表面勘探.
- 计算分析包括CASPT2,M06-D3,辐射轨道能量斜率 (ROS) 和能量分解分析 (EDA).
主要成果:
- 对于BeM(CO) 3- (M = Co,Rh,Ir) 和BePt(CO) 3的全球最小结构显示了与终端原子的C3v对称性.
- 辐射轨道能量倾斜度 (ROS) 分析表明有轻微的抗结合最高占成的分子轨道 (HOMO),排除了四重键的分配.
- 结合的特征是dative相互作用,包括Be(spσ) →M(CO) 3q σ捐赠和补充的σ回捐赠,以及两个弱的Be(pπ) ←M(CO) 3q π结合.
结论:
- 研究的复合物具有异常的零氧化状态的终端.
- 这种结合最好被描述为dative相互作用,具有挑战性的类似于相关复合体中的四重结合.
- 这些发现扩大了对的协调化学和结合能力的理解.
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