摘要
利用密度泛函B3LYP/6-31G（d）方法,研究了4种氮杂杯[4]芳烃类1-4与RDX形成的复合体的结构,分子间相互作用能由基组叠加误差（BSSE）和零点能（ZPE）校正进行计算,并对4种复合体的相互作用能进行比较。复合体的相互作用能主要由氢键所贡献;用自然键轨道分析揭示了相互作用的本质。由相互作用能的计算结果表明,采用四氮杂杯[2]-m-二氨基芳烃[2]-2-氨基-1,3,5-三嗪来去除炸药废水中的RDX较为合适。
The optimized geometries of four complexes of aza calix[4] arenasl - 4 and RDX are obtained with density functional theory method at the B3LYP/6-31G （d） level. The intermolecular interaction energy is calculated with basis set superposition error correction （BSSE） and zero point energy correction （ZPE） and compared. The interaction energies dominantly from hydrogen bonds. Natural bond orbital （NBO） analysis is performed to reveal the origin of the interaction. The calculated results of the intermolecular interaction energy show that tetra aza calix [2]-m-diamido arene [2]-2-amido-1, 3, 5 tri azine is better to eliminate RDX from explosive waste water.
出处
《火炸药学报》
EI
CAS
CSCD
2008年第5期19-23,共5页
Chinese Journal of Explosives & Propellants
关键词
量子化学
芳烃
RDX
分子间作用
密度泛函理论
自然键轨道分析
quantum chemistry
aza calix[4]arena
RDX
intermolecular interactions
density functional theory
natural bond orbital analysis
