Computational study about the thermal stability and the detonation performance of nitro-substituted thymine
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ORIGINAL PAPER
Computational study about the thermal stability and the detonation performance of nitro-substituted thymine Butong Li 1 & Lulin Li 1 & Ju Peng 1 Received: 1 May 2020 / Accepted: 26 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract By replacing hydrogen atoms in thymine molecules with nitro groups, a series of new high-energy-density molecules are designed. To explore the thermal stability, the heats of formation (HOF) are calculated at the B3PW91-D3/6-311++G(2df,2p) level. The bond dissociation energy and the bond order are also calculated to predict the kinetic stability at the same level. Based on our calculations, excellent stability is confirmed for title molecules. To confirm the possibility of application as high-energydensity compounds, the molecular density (ρ), explosive heats (Q), detonation velocity (D), detonation pressure (P), free space per molecule in crystal lattice (ΔV), and characteristic drop height (H50) are calculated. On the consideration of the stability and the detonation characters, E1 is confirmed as the candidates of high-energy-density compounds. Keywords Thymine . High-energy-density compounds . Kamlet–Jacobs equation
Introduction In the past few decades, high-energy-density molecules have been widely studied because of their applications in military and industrial fields [1–10]. The focus of these studies is to obtain a molecule that has high energy density and sufficient molecular stability to enable synthesis. One of the strategies is to introduce nitro group into parent molecule with high nitrogencontent, following which many novel molecules have been designed and/or synthesized, i.e., hexanitrohexaazaisowurtzitane (CL-20) and 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) [11, 12]. This is easily understood because of the great stability of the N2 molecule, which is usually one of the most stable products in detonation reactions. Thymine is a nucleobase in DNA and has the composed of six-membered heterocycle attached with one methyl group at 5position and two keto groups at 2- and 4-position, respectively. It was first obtained in 1893 from the calves’ thymus glands and
* Butong Li [email protected] * Lulin Li [email protected] 1
School of Chemistry and Materials Science, Guizhou Education University, Guiyang 550018, China
can be synthesized through the methylation of uracil [13]. From then on, many molecules, such as the novel thyminefunctionalized polystyrenes [14], chitosan–thymine conjugate [15], oligonucleotides containing thymine glycol [16], and so on [17], were synthesized and characterized for their antimicrobial activity and anti-cancer activity. Two nitrogen atoms and two oxygen atoms can be found on the hexagonal heterocyclic ring, which makes the molecule have a higher energy density than the usual hydrocarbons, and its derivatives can reach oxygen balance more easily. In addition, the presence of conjugated hexagonal heterocycles makes its derivatives more stable and therefore more insensitive; external methyl gr
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