摘要
超短金属-金属间距是指同核金属间距离小于1.900A。在本工作中我们以Be_(2)(NLi)_(2)(D)_(2h)h)为模板,利用Be原子缺电子特性设计了含超短Be-Be间距的结构[Be_(2)(NLi)_(2)(NH_(3))_(2)](1a)和[Be_(2)(NLi)_(2)(PH_(3))_(2)](2a),它们中Be-Be的距离分别为1.812和1.775A,在B3LYP/aug-cc-pVQZ计算水平对1a和2a进行优化和频率分析,表明它们均是势能面上的稳定的能量极小结构。对这两个分子进行分子轨道分析和自然键轨道(NBO)分析发现Be原子与桥位N原子形成了稳定的σ键,与端位的N/P原子之间也有强的相互作用,这些都是保证结构稳定的重要因素。希望1a和2a能成为实验研究人员的合成目标分子。
Ultrashort metal-metal distance refers to the distance between homonuclear metals less than 1.900 A. In this work, we use Be_(2)(NLi)_(2)(D)_(2h)h) as template to design structures 1a(C_(2v)) and 2a(C_(2)), The Be-Be distances are 1.812 and 1.775A, respectively. At B3LYP/aug-cc-pVQZ level, optimization and frequency analysis of 1a and 2a show that they are both the stable energy-minimum structures on the potential energy surface. Molecular orbital analysis and natural bond orbital(NBO) analysis of these two molecules found that the Be atom forms a stable σ bond with the bridging N atom, and also has a strong interaction with the terminal N/P atoms, all of which are It is an important factor to ensure the stability of the structure. It is hoped that 1a and 2a will become synthetic target molecules for experimental researchers.
作者
赵雪锋
王晓娟
Zhao Xuefeng;Wang Xiaojuan(Department of Chemistry,Changzhi University,Changzhi 046011,China)
出处
《广东化工》
CAS
2022年第7期95-96,138,共3页
Guangdong Chemical Industry
基金
山西省高等学校科技创新计划科研项目(2020L0618)
山西省大学生创新创业训练项目(2020DC11)。
关键词
超短Be-Be间距
稳定性
电子结构
几何结构
密度泛函
ultrashort Be-Be distances
stability
electronic structures
geometry structure
density functional theory
作者简介
赵雪锋(1986-),女,山西长治人,讲师,主要研究方向为团簇分子。
