含能材料2025，Vol.33Issue(5)：462-468,7.DOI:10.11943/CJEM2024205
六嗪阴离子[N6]4-的电子结构、成键性质和芳香性的理论研究
Theoretical Study of the Electronic Structure,Bonding properties and Aromaticity of Hexazine Anion[N6]4-
摘要
Abstract
To understand the properties of the novel polynitrogen compound hexazine anion[N6]4-,computational chemical methods were used to study the electronic structure,bonding properties and aromaticity of N6,[N6]2-and[N6]4-.The M06-2X method combined with the def2-TZVP basis set was used to optimized the structures and calculated the electronic structure fea-tures,such as bond length,bond angle,dihedral angle,molecular size and so on.Subsequently,multiple bond orders were cal-culated,using the atoms-in-molecules(AIM)theory to calculate multiple bond properties,and drawing the electron deforma-tion density map to directly show the bond behavior.Finally,various aromatic indices were calculated to show the aromatic characteristics of three hexazine rings.The calculation results show that by comparing with the electronic structure optimized by CCSD,the M06-2X method in the common DFT method is suitable for studying the current system.Mayer bond order shows that the N—N bond has a certain degree of σ bond characteristics.The aromaticity study shows that the[N6]4-is aromatic,with the aromatic harmonic oscillator model(HOMA)value at 0.96 and the nuclear independent chemical shift(NICSZZ(1))at-18.97.The IR,Raman and UV-Visible spectra of[N6]4-were simulated to provide reference for experimental detection.关键词
六嗪阴离子/全氮化合物/量子化学/芳香性Key words
hexazine anion/polynitrogen compound/quantum chemistry/aromaticity分类
武器工业引用本文复制引用
蒋帅杰,张广源,许元刚,王鹏程,陆明..六嗪阴离子[N6]4-的电子结构、成键性质和芳香性的理论研究[J].含能材料,2025,33(5):462-468,7.基金项目
国家自然科学基金(22135003,21975127,22275090) National Natural Science Foundation of China(Nos.22135003,21975127,22275090) （22135003,21975127,22275090）
