- Tytuł:
- 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 - Tematy:
-
aliphatic nitrate
density
quantum chemistry
correlation - Pokaż więcej
- Wydawca:
- Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
- Powiązania:
- https://bibliotekanauki.pl/articles/358531.pdf Link otwiera się w nowym oknie
- Opis:
- 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.
- Dostawca treści:
- Biblioteka Nauki
Artykuł