Prediction of the Crystalline Densities of Aliphatic Nitrates by Quantum Chemistry Methods

• Autorzy: Wang Guixiang , Xu Yimin , Xue Chuang , Ding Zhiyuan , Liu Yan , Liu Hui , Gong Xuedong

Identyfikatory

DOI

10.22211/cejem/112306

• Języki publikacji: EN

Abstrakty

EN

Crystal density is a basic and important parameter for predicting the detonation performance of explosives, and nitrate esters are a type of compound widely used in the military context. In this study, thirty-one aliphatic nitrates were investigated using the density functional theory method (B3LYP) in combination with six basis sets (3-21G, 6-31G, 6-31G*, 6-31G**, 6-311G* and 6-31+G**) and the semiempirical molecular orbital method (PM3). Based on the geometric optimizations at various theoretical levels, the molecular volumes and densities were calculated. Compared with the available experimental data, the densities calculated by various methods are all overestimated, and the errors of the PM3 and B3LYP/3-21G methods are larger than those of other methods. Considering the results and the computer resources required by the calculations, the B3LYP/6-31G* method is recommended for predicting the crystalline densities of organic nitrates using a fitting equation. The results obtained with this method are slightly better than those reported by Keshavarz and Rice. In addition, the effects of various groups (such as –ONO2, –OH, –Cl, –O–, and –CH2–) on the densities are also discussed, which is helpful for the design of new molecules in terms of practical requirements.

Słowa kluczowe

EN

aliphatic nitrate; density; quantum chemistry; correlation

• Wydawca: Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2019
• Tom: Vol. 16, no. 3
• Strony: 412--432
• Opis fizyczny: Bibliogr. 52 poz., rys., tab.

Twórcy

autor

Wang Guixiang

• Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

autor

Xu Yimin

• Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

autor

Xue Chuang

• Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

autor

Ding Zhiyuan

• Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

autor

Liu Yan

• Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

autor

Liu Hui

• Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

autor

Gong Xuedong

• Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2020).