Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes

被引：3
|
作者：
Baraboshkin, N. M. [1 ]
Khakimov, D., V [1 ]
Pivina, T. S. [1 ]
机构：
[1] Russian Acad Sci, ND Zelinsky Inst Organ Chem, 47 Leninsky Prosp, Moscow 119991, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2022年 / 71卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
density functional theory (DFT); Atom-Atom potentials method; crystal structure simulation; sublimation enthalpy; cocrystallization energy; TIME;
D O I：
10.1007/s11172-022-3373-x
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structure of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide (FTDO) cocrystals with nitrobenzenes at the ratio of components 1:1 was simulated using the quantum chemical and Atom-Atom potentials methods. The optimum crystal packings and the main crystal forming interactions were described. The cocrystallization energies were calculated, and the energy preference for the formation of cocrystalline forms of FTDO with nitrobenzene, 1,4-dinitro-benzene, and trinitrobenzene is shown.
引用
收藏
页码：38 / 43
页数：6
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