Open AccessA 1:1 energetic co-crystal formed between trinitrotoluene and 2,3-diaminotoluene
Author(s) -
Nilgün Şen
Publication year - 2018
Publication title -
macedonian journal of chemistry and chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.19
H-Index - 16
eISSN - 1857-5625
pISSN - 1857-5552
DOI - 10.20450/mjcce.2018.1421
Subject(s) - trinitrotoluene , oxygen balance , crystallization , stacking , intermolecular force , crystallography , crystal structure , crystal (programming language) , chemistry , single crystal , explosive material , solvent , energetic material , materials science , oxygen , molecule , organic chemistry , computer science , programming language
A 1:1 co-crystal of trinitrotoluene (TNT) and 2,3-diaminotoluene was prepared by solvent evapo- ration, and the structure of the co-crystal was determined by single-crystal and powder X-ray diffraction. The results indicate that the main mechanism of co-crystallization originates from the intermolecular hy- drogen bonding (amino-nitro) and π-π stacking. We also examined the Hirshfeld surfaces and associated fingerprint plots of the co-crystal and reveal that the structures are stabilized by H…H, O–H, O…O and C…C (π-π) intermolecular interactions. We analyzed the crystal packing and show its influence upon im- pact sensitivity. The results highlight that co-crystallization is an effective way to modify the sensitivity, oxygen balance and density of explosives.