伪双芳香族NBeH簇合物中的平面五配位氮
Planar Pentacoordinate Nitrogen in a Pseudo-Double-Aromatic NBeH Cluster.
作者信息
Kalita Amlan J, Rohman Shahnaz S, Kashyap Chayanika, Ullah Sabnam S, Baruah Indrani, Guha Ankur K
机构信息
Advanced Computational Chemistry Centre, Department of Chemistry, Cotton University, Panbazar, Guwahati, Assam 781001, India.
出版信息
Inorg Chem. 2020 Dec 21;59(24):17880-17883. doi: 10.1021/acs.inorgchem.0c03045. Epub 2020 Dec 10.
Abstract
High-level quantum-chemical calculations have been used to predict a cationic ternary NBeH cluster containing a planar pentacoordinate nitrogen atom. The proposed cluster has pseudo dual aromaticity and is kinetically and thermodynamically very stable.
摘要
高级量子化学计算已被用于预测一种包含平面五配位氮原子的阳离子三元NBeH簇。所提出的簇具有准双重芳香性，并且在动力学和热力学上都非常稳定。
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