A strategy for predicting the crystal structure of energetic N-oxides based on molecular similarity and electrostatic matching-Reference-Cited by-同舟云学术

A strategy for predicting the crystal structure of energetic N-oxides based on molecular similarity and electrostatic matching

Published:2021 Issue:3 Volume:23 Page:714-723
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Liu Yingzhe¹²³⁴^ORCID,Cao Yilin¹²³⁴,Lai Weipeng¹²³⁴,Yu Tao¹²³⁴⁵,Ma Yiding¹²³⁴^ORCID,Ge Zhongxue¹²³⁴

Affiliation:

1. State Key Laboratory of Fluorine & Nitrogen Chemicals

2. Xi'an Modern Chemistry Research Institute

3. Xi'an 710065

4. P. R. China

5. School of Chemistry and Chemical Engineering

Abstract

A strategy for crystal structure prediction of high energy materials was proposed based on “homologous crystals”.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CE/D0CE01501F

Reference43 articles.

1. J. P. Agrawal and R. D.Hodgson , Organic Chemistry of Explosives , Wiley Online Library , 2007

2. P. Politzer and J. S.Murray , Chapter One - Detonation Performance and Sensitivity: A Quest for Balance, in Advances in Quantum Chemistry , ed. J. R. Sabin , Energetic Materials, Academic Press , 2014 , vol. 69 , pp. 1–30

3. High Performance, Low Sensitivity: Conflicting or Compatible?

4. Origins of the Energy and Safety of Energetic Materials and of the Energy & Safety Contradiction

5. Alleviating the energy & safety contradiction to construct new low sensitivity and highly energetic materials through crystal engineering

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