Molecular interactions of dinitrotoluene with nitrocellulose

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Abstract

Molecular mechanics calculations and computer graphics have been employed to model the interaction between dinitrotoluene (DNT) and nitrocellulose (NC) which has been nitrated at the primary hydroxyl (6-OH) only. The results indicate that individual DNT molecules can interact with NC via hydrogen bonds. The average interaction energy per DNT molecule is approximately 10 kcal mol-1.

Original languageEnglish
Pages (from-to)50-52
Number of pages3
JournalPolymer communications
Volume30
Issue number2
Publication statusPublished - Feb 1989
Externally publishedYes

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