Issue 87, 2017

Prediction of supramolecular synthons and crystal packings of supramolecular HMX/solvent assemblies

Abstract

We report the most stable packings of five HMX/solvent supramolecular assemblies. A series of 1 : 1 supramolecular synthons of both α-form and β-form HMX conformers with solvent molecules were investigated. Both α-form and β-form HMX conformers have similar stability when combining with solvent molecules into supramolecular synthons. AIM analysis was performed to evaluate the properties of the intermolecular hydrogen bonds between the HMX and solvent molecules. The most stable polymorphs among the 10 most common space groups for α-HMX/solvent supramolecular assemblies were predicted and compared with available experimental data.

Graphical abstract: Prediction of supramolecular synthons and crystal packings of supramolecular HMX/solvent assemblies

Supplementary files

Article information

Article type
Paper
Submitted
09 Sep 2017
Accepted
30 Nov 2017
First published
07 Dec 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 55482-55488

Prediction of supramolecular synthons and crystal packings of supramolecular HMX/solvent assemblies

Z. Liu, Y. Liu, J. Li and W. Zhu, RSC Adv., 2017, 7, 55482 DOI: 10.1039/C7RA10043D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements