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在XeCuF和XeCuCl中形成XeCu共价键,其特点是通过福里埃变换微波光谱学,得到量子化学计算的支持
Julie M Michaud1, Michael C L Gerry
1Department of Chemistry, The University of British Columbia, 2036 Main Mall, Vancouver, British Columbia, Canada V6T 1Z1.
这项研究证实了Xenon (Xe) 和铜 (Cu) 在XeCuF和XeCuCl复合体中的共价键. 先进的光谱和计算方法揭示了显著的电子密度再分配,支持一种新的Xe-Cu化学键.
科学领域:
- 无机化学 无机化学 有机化学
- 量子化学 是一个量子化学.
- 频谱学是一种光谱学.
背景情况:
- 贵族气体化合物通常因其独特的化学性质而被研究.
- 能与过渡金属形成稳定键的潜力是积极研究的一个领域.
研究的目的:
- 调查和确认分子复合体中 (Xe) 和铜 (Cu) 之间的共价键的存在.
- 用实验和理论方法来描述 Xe-Cu 键的性质和强度.
主要方法:
- 合成了XeCuF和XeCuCl的复合物,使用在Xenon和SF(6) 或Cl(2) 存在的情况下激光切除铜.
- 福利埃变换微波光谱学被用于分子表征.
- 在MP2理论层面的初始计算被用来支持实验发现.
主要成果:
- 旋转和离心扭曲常数表示短和刚性Xe-Cu键.
- 核四极合常量揭示了Xe和CuF/CuCl之间显著的电子密度再分配,超出了静电效应.
- MP2计算证实了实验性键长,并预测了50-60kJ/mol的解离能.
- 计算显示了价值分子轨道中的共享电子密度和键关键点上的负局部能量密度,与共价键一致.
结论:
- 实验和理论证据强烈支持研究复合体中Xe-Cu共价键的存在.
- 这种结合涉及显著的电子共享,不能仅仅通过简单的静电相互作用来解释.
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