XeF3-的粘合和电子结构
Ian H Krouse1, Changtong Hao, Catherine E Check
1Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115, USA.
Journal of the American Chemical Society
|January 25, 2007
概括
在XeF3离子中,化键解离能被测定为0.84 eV. 这个值高于预测,这表明这个分子中存在复杂的结合相互作用.
科学领域:
- 无机化学 无机化学
- 计算化学计算化学
- 化学物理 化学物理
背景情况:
- 像XeF3这样的多原子离子的结构和结合是不完全理解的.
- 现有的模型很难准确地预测这些物种的稳定性和解离能.
研究的目的:
- 通过实验测量XeF3-.0.3中的化键解离能.
- 使用理论方法阐明 XeF3 的结合特性和低能结构.
主要方法:
- 在XeF3-.5.上进行了能量溶解碰撞诱导解离 (CID) 实验.
- 使用了分子轨道 (MO) 计算,包括二基和轨道相互作用模型.
- 电子结构计算确定了潜在的低能量的几何形状.
主要成果:
- 在XeF3-中测量的Xe-F键解离能是0.84±0.06 eV.
- 这个实验值超过了静电和三中心,四电子结合模型的预测.
- 两种低能单体结构 (Y和T形) 和一个高能三体状态被确定为XeF3-.
- 计算有利于Y形几何作为最稳定的,可以通过T形结构进行伪旋转.
结论:
- 在XeF3中的粘合比简单的模型更复杂.
- 分离可能通过在化物损失之前对T形结构的重新排列而进行.
- 实验和计算方法为XeF3-.的稳定性和反应性提供了互补的见解.
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