双铍化合物Be2(NH)2(XH3)2(X=N,P)的理论设计

Theoretical Design of Diberyllium Compounds Be_(2)(NH)_(2)(XH_(3))_(2)(X=N,P)

铍是元素周期表中第四号元素,是一个典型的缺电子原子,具有空轨道,尺寸小、电负性较高的特点,这些物理化学性质决定了其成键方式的多样性。本文以 Be_(2)(NH)_(2)作为模板分子构建了双铍化合物 Be_(2)(NH)_(2)(NH_(3))_(2)(1A)和 Be_(2)(NH)_(2)(PH_(3))_(2)(2A),在B3LYP/aug-cc-p VQZ 水平下对其进行优化和频率分析,结果表明它们均是势能面上稳定结构。对这两个结构进行分子轨道(MO)和自然键轨道(NBO)分析,可知 Be 与桥位 N 原子形成了稳定的 σ 键,与端位 N、P 原子也存在共价相互作用。希望本工作的研究能为实验研究人员提供一定的理论支持。

Being the fourth element in the periodic table, beryllium is a typical electron-deficient atom with empty orbitals,which has the characteristics of small atom and high electronegativity. These physicochemical properties determine the diversity of the bonding types. In this work, the double beryllium compounds Be_(2)(NH)_(2)(NH_(3))_(2)(1A) and Be_(2)(NH)_(2)(PH_(3))_(2)(2A) were constructed using Be_(2)(NH)_(2)as a template molecule. The optimization and frequency analyses are carried out at B3LYP/aug-cc-p VQZ level, and the results show that they are all stable structures on the potential energy surface. The molecular orbital (MO) and natural bond orbital (NBO) analyses of 1A and 2A show that Be atoms form the stable σ bonds with the bridge N atoms, and also interact with the terminal N and P atoms. It is hoped that the research in this work can provide the theoretical support for experimental researchers.