Inter-and Intramolecular Bonding in 1,3,5-Triamino-2,4,6trinitrobenzene: An Experimental and Theoretical Quantum Theory of Atoms in Molecules (QTAIM) Analysis

被引：25

作者：

Chua, Zhijie ^{[1
]}

Gianopoulos, Christopher G. ^{[1
]}

Zarychta, Bartosz ^{[1
,2
]}

Zhurova, Elizabeth A. ^{[1
]}

Zhurov, Vladimir V. ^{[1
]}

Pinkerton, A. Alan ^{[1
]}

机构：

[1] Univ Toledo, Dept Chem, Toledo, OH 43606 USA

[2] Opole Univ, Dept Chem, Ul Oleska 48, PL-45052 Opole, Poland

来源：

CRYSTAL GROWTH & DESIGN | 2017年 / 17卷 / 10期

关键词：

CHARGE-DENSITY ANALYSIS; RAY-DIFFRACTION DATA; ELECTRON-DENSITY; LAMBDA/2; CONTAMINATION; ENERGETIC MATERIALS; IMPACT SENSITIVITY; CRYSTAL-STRUCTURE; HYDROGEN-BONDS; AB-INITIO; DINITRAMIDE;

D O I：

10.1021/acs.cgd.7b00674

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Chemical bonding in the triclinic phase of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been analyzed based on the experimental electron density derived from X-ray diffraction data obtained at 20 K. The results have been compared with those from solid state theoretical calculations. The total electron density has been analyzed in terms of the Quantum Theory of Atoms in Molecules (QTAIM). Features of the covalent bonds demonstrate the presence of multiple bonds of various order. Strong intramolecular hydrogen bonds and weaker intermolecular bonds within the layer structure are characterized by the properties of their (3, -1) critical points. Weaker interactions, predominantly O center dot center dot center dot O, between the layers have additionally been characterized. Integrated atomic charges are also reported. The importance of correcting the primary X-ray data for lambda/2 contamination is discussed.

引用

页码：5200 / 5207

页数：8

共 58 条

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