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使用密度泛函理论对氢键连接的含能材料3,6-二肼基-1,2,4,5-四嗪进行的高压研究。

High-Pressure Studies of Hydrogen-Bonded Energetic Material 3,6-Dihydrazino--tetrazine Using DFT.

作者信息

Moses Abraham B, Prathap Kumar J, Vaitheeswaran G

机构信息

Advanced Centre of Research in High Energy Materials (ACRHEM) and School of Physics, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046 Telangana, India.

出版信息

ACS Omega. 2018 Aug 17;3(8):9388-9399. doi: 10.1021/acsomega.8b00806. eCollection 2018 Aug 31.

DOI:10.1021/acsomega.8b00806
PMID:31459072
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6645062/
Abstract

Hydrogen bonding is an important noncovalent interaction that plays a key role in most of the CHNO-based energetic materials, which has a great impact on the structural, stability, and vibrational properties. By analyzing the structural changes, IR spectra, and the Hirshfeld surfaces, we investigated the high-pressure behavior of 3,6-dihydrazino--tetrazine (DHT) to provide detailed description of hydrogen bonding interactions using dispersion-corrected density functional theory. The strengthening of hydrogen bonding is observed by the pressure-induced weakening of covalent N-H bonds, which is consistent with the red shift of NH/NH stretching vibrational modes. The intermolecular interactions in DHT crystals lead to more compact and stable structures that can increase the density but diminish the heat of detonation, . The calculated detonation properties of DHT ( = 7.62 km/s, = 25.19 GPa) are slightly smaller than those of a similar explosive 3,6-bis-nitroguanyl-1,2,4,5-tetrazine ( = 7.9 km/s, = 27.36 GPa). Overall, the crystallographic and spectroscopic results along with Hirshfeld surface analysis as a function of pressure reveal the presence of strong hydrogen bonding networks in the crystal structure of DHT.

摘要

氢键是一种重要的非共价相互作用，在大多数基于CHNO的含能材料中起着关键作用，对其结构、稳定性和振动性质有很大影响。通过分析结构变化、红外光谱和 Hirshfeld 表面，我们利用色散校正密度泛函理论研究了 3,6-二肼基-1,2,4,5-四嗪（DHT）的高压行为，以详细描述氢键相互作用。通过压力诱导的共价 N-H 键减弱观察到氢键的增强，这与 NH/NH 伸缩振动模式的红移一致。DHT 晶体中的分子间相互作用导致更紧凑和稳定的结构，这可以增加密度但降低爆热。计算得到的 DHT 的爆轰性能（D = 7.62 km/s，P = 25.19 GPa）略小于类似炸药 3,6-双硝基胍基-1,2,4,5-四嗪（D = 7.9 km/s，P = 27.36 GPa）。总体而言，晶体学和光谱学结果以及作为压力函数的 Hirshfeld 表面分析揭示了 DHT 晶体结构中存在强氢键网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed32/6645062/ec532fceb811/ao-2018-00806w_0010.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed32/6645062/ec532fceb811/ao-2018-00806w_0010.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed32/6645062/acf0a908c644/ao-2018-00806w_0002.jpg
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