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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Low-temperature FTIR spectroscopic and theoretical study on an energetic nitroimine: Dinitroammeline (DNAM)
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Low-temperature FTIR spectroscopic and theoretical study on an energetic nitroimine: Dinitroammeline (DNAM)

机译：高能亚硝基亚胺：DNA的低温FTIR光谱和理论研究

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摘要

This paper presents an overview of recent progress in spectroscopic studies of the energetic nitroimine 4,6-bis(nitroimino)-1,3,5-triazinan-2-one (DNAM), based on experimental and theoretical data. The following topics are considered: variable temperature FTIR spectroscopy (4000-400 cm(-1)) applied to the study of natural and isotopically substituted (deuterated) samples aiming to obtain a successful vibrational assignment of the spectra and to investigate H-bonding interactions; extensive theoretical work based on accurate quantum chemical calculations (ab initio MP2 and DFT/B3LYP; harmonic and anharmonic vibrational calculations) to model and help interpreting the experimental findings, as well as to provide fundamental data on this simple prototype nitroimine that can be used as a starting point to the study of more complex related compounds. This work allowed us to reveal detailed features of the IR spectrum of the title compound, presenting, for the first time, plausible assignments.
机译：本文基于实验和理论数据，概述了高能硝基亚胺4,6-双（硝基亚氨基）-1,3,5-三嗪南-2-酮（DNAM）的光谱研究进展。考虑以下主题：可变温度FTIR光谱（4000-400 cm（-1））用于研究天然和同位素取代（氘代）的样品，旨在获得光谱的成功振动分配并研究H键相互作用;基于精确的量子化学计算（从头算起MP2和DFT / B3LYP;谐波和非谐振动计算）进行的广泛理论工作，以建模和帮助解释实验结果，并提供有关该简单硝化亚胺的原型数据，可用于研究更复杂的相关化合物的起点。这项工作使我们能够揭示标题化合物IR光谱的详细特征，首次提出合理的定义。

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