ArticleJournal of molecular modeling2012
Density functional study on the derivatives of purine.
Article in Journal of molecular modeling, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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Who cites it
3 citing papers in PubMed.
- Computational studies on the energetic properties of polynitroxanthines.Journal of molecular modeling · 2014Article
- Looking for high energy density compounds among polynitraminepurines.Journal of molecular modeling · 2013Article
- Density functional theory calculations on the thermodynamic properties of polynitrosoprismanes.Journal of molecular modeling · 2012Article
Corrections and comments
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Authors and funding
4 authors.
Funding
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Abstract
The derivatives of purine are designed through substituting the hydrogen atoms on it for nitro and amino functional groups. Geometries and frequency are analyzed at the B3LYP/6-31 G** level of density functional theory(DFT). Heats of formation (HOF), bond dissociation energy(BDE) and detonation parameters (detonation velocity and detonation pressure) are obtained in detail at the same level. It is found that the BDE values of all derivatives are over 120KJ·mol(-1), and have high positive heats of formation. These derivatives possess excellent detonation properties, for B1, B2, and C, the detonation velocity are 9.58, 9.57,and 9.90 km·s(-1), and the detonation pressure are 43.40,46.05, and 46.37 Gpa, respectively, the detonation performances are better than cyclotrimethylenetrinitramine (RDX)and cyclotetramethylenetetranitramine (HMX). Hence, the derivations of purine may be promising well-behaved high energy density materials.
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Registered trials
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