Linker Gerrit-Jan, van Duijnen Piet Th, Broer Ria
Zernike Institute for Advanced Materials , University of Groningen , 9712 CP , Groningen , The Netherlands.
MESA+ Institute for Nanotechnology , University of Twente , 7522 NB , Enschede , The Netherlands.
J Phys Chem A. 2020 Feb 20;124(7):1306-1311. doi: 10.1021/acs.jpca.9b10248. Epub 2020 Feb 10.
Trends in bond angle are identified in a systematic study of more than a thousand symmetric triatomic molecules. We show that, in series where atoms and are each varied within a group, the following trends hold: (1) the bond angle decreases for more polarizable central atoms , and (2) the angle increases for more polarizable outer atoms . The physical underpinning is provided by the extended Debye polarizability model for the chemical bond angle, hence our present findings also serve as validation of this simple classical model. We use experimental bond angles from the literature and, where not available, we optimize molecular geometries with quantum chemical methods, with an open mind with regards to the stability of these molecules. We consider main group elements up to and including the sixth period of the periodic table.
在对一千多个对称三原子分子的系统研究中确定了键角的趋势。我们表明，在原子A和B各自在一个族内变化的系列中，以下趋势成立：(1) 对于更易极化的中心原子A，键角减小；(2) 对于更易极化的外层原子B，键角增大。化学键角的扩展德拜极化率模型提供了物理基础，因此我们目前的发现也验证了这个简单的经典模型。我们使用文献中的实验键角，在没有实验键角的情况下，我们用量子化学方法优化分子几何结构，对这些分子的稳定性持开放态度。我们考虑了元素周期表中直至并包括第六周期的主族元素。
