A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials

A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials

The main challenge in designing new energetic materials is to find a good balance between four seemingly incompatible requirements, namely, high-energy content, low sensitivity, low production costs and less-polluting content. Fused nitrogen heterocycles of imidazole and pyrimidine, such as acyclovi...

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Bibliographic Details
Main Authors: Luciana Amorim da Silva, Gabriel Monteiro-de-Castro, Erick Braga Ferrão Galante, Itamar Borges Jr, Aline Cardoso Anastácio
Format: Article
Language:English
Published: KeAi Communications Co. Ltd. 2024-12-01
Series:Energetic Materials Frontiers
Subjects:
Nitrogen heterocycles
Substituent effects
Energetic materials
DFT
Detonation properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2666647224000095
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