Synthesis and reactivity character of triacetyltriformyl hexaazaisowurtzitane

Li Jie Li; Shu Sen Chen; Shao Hua Jin; Hua Xiong Chen; Ai Ying Wang

Synthesis and reactivity character of triacetyltriformyl hexaazaisowurtzitane

Li Jie Li^*, Shu Sen Chen, Shao Hua Jin, Hua Xiong Chen, Ai Ying Wang

^*此作品的通讯作者

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

4 引用（Scopus）

摘要

The dominating impurity triacetyltribenzyl hexaazaisowurtzitane (TATBIW) was synthesized in the first hydrogenolysis of hexabenzyl hexaazaisowurtzitane (HBIW). The purification of TATBIW was carried out through column analysis. Triacetyltriformyl hexaazaisowurtzitane (TATFIW) was synthesized in the second hydrogenolysis of TATBIW (the purity > 99.99%), and identified by IR and MS. By means of Gaussian 98 packages software, at the level of B3LYP/6-31G, the structure of TATFIW has been optimized. The IR spectrum and the thermodynamic character of TATFIW were calculated. The calculated and the experiment IR harmonic frequencies and intensities of TATFIW are listed, and the relative error of harmonic frequencies is found to be less than 3%. Judging from the analysis of the structure, the dominating impurity in the process of synthesizing HNIW is pentanitroformyl hexaazaisowurtzitane (PNMFIW) existing in the nitryl-sulfuric acid agent.

源语言	英语
页（从-至）	73-76
页数	4
期刊	Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology
卷	27
期	1
出版状态	已出版 - 1月 2007

其它文件与链接

链接到 Scopus 的出版物

引用此

@article{81e12bbe4fdf411ea3adb32286618ef2,

title = "Synthesis and reactivity character of triacetyltriformyl hexaazaisowurtzitane",

abstract = "The dominating impurity triacetyltribenzyl hexaazaisowurtzitane (TATBIW) was synthesized in the first hydrogenolysis of hexabenzyl hexaazaisowurtzitane (HBIW). The purification of TATBIW was carried out through column analysis. Triacetyltriformyl hexaazaisowurtzitane (TATFIW) was synthesized in the second hydrogenolysis of TATBIW (the purity > 99.99%), and identified by IR and MS. By means of Gaussian 98 packages software, at the level of B3LYP/6-31G, the structure of TATFIW has been optimized. The IR spectrum and the thermodynamic character of TATFIW were calculated. The calculated and the experiment IR harmonic frequencies and intensities of TATFIW are listed, and the relative error of harmonic frequencies is found to be less than 3%. Judging from the analysis of the structure, the dominating impurity in the process of synthesizing HNIW is pentanitroformyl hexaazaisowurtzitane (PNMFIW) existing in the nitryl-sulfuric acid agent.",

keywords = "Density function theory (B3LYP), Energetic materials, Quantum chemistry computation, Synthesis, Triacetyltriformyl hexaazaisowurtzitane",

author = "Li, {Li Jie} and Chen, {Shu Sen} and Jin, {Shao Hua} and Chen, {Hua Xiong} and Wang, {Ai Ying}",

year = "2007",

month = jan,

language = "English",

volume = "27",

pages = "73--76",

journal = "Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology",

issn = "1001-0645",

publisher = "Beijing Institute of Technology",

number = "1",

}

TY - JOUR

T1 - Synthesis and reactivity character of triacetyltriformyl hexaazaisowurtzitane

AU - Li, Li Jie

AU - Chen, Shu Sen

AU - Jin, Shao Hua

AU - Chen, Hua Xiong

AU - Wang, Ai Ying

PY - 2007/1

Y1 - 2007/1

N2 - The dominating impurity triacetyltribenzyl hexaazaisowurtzitane (TATBIW) was synthesized in the first hydrogenolysis of hexabenzyl hexaazaisowurtzitane (HBIW). The purification of TATBIW was carried out through column analysis. Triacetyltriformyl hexaazaisowurtzitane (TATFIW) was synthesized in the second hydrogenolysis of TATBIW (the purity > 99.99%), and identified by IR and MS. By means of Gaussian 98 packages software, at the level of B3LYP/6-31G, the structure of TATFIW has been optimized. The IR spectrum and the thermodynamic character of TATFIW were calculated. The calculated and the experiment IR harmonic frequencies and intensities of TATFIW are listed, and the relative error of harmonic frequencies is found to be less than 3%. Judging from the analysis of the structure, the dominating impurity in the process of synthesizing HNIW is pentanitroformyl hexaazaisowurtzitane (PNMFIW) existing in the nitryl-sulfuric acid agent.

AB - The dominating impurity triacetyltribenzyl hexaazaisowurtzitane (TATBIW) was synthesized in the first hydrogenolysis of hexabenzyl hexaazaisowurtzitane (HBIW). The purification of TATBIW was carried out through column analysis. Triacetyltriformyl hexaazaisowurtzitane (TATFIW) was synthesized in the second hydrogenolysis of TATBIW (the purity > 99.99%), and identified by IR and MS. By means of Gaussian 98 packages software, at the level of B3LYP/6-31G, the structure of TATFIW has been optimized. The IR spectrum and the thermodynamic character of TATFIW were calculated. The calculated and the experiment IR harmonic frequencies and intensities of TATFIW are listed, and the relative error of harmonic frequencies is found to be less than 3%. Judging from the analysis of the structure, the dominating impurity in the process of synthesizing HNIW is pentanitroformyl hexaazaisowurtzitane (PNMFIW) existing in the nitryl-sulfuric acid agent.

KW - Density function theory (B3LYP)

KW - Energetic materials

KW - Quantum chemistry computation

KW - Synthesis

KW - Triacetyltriformyl hexaazaisowurtzitane

UR - http://www.scopus.com/inward/record.url?scp=33947494280&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:33947494280

SN - 1001-0645

VL - 27

SP - 73

EP - 76

JO - Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology

JF - Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology

IS - 1

ER -

Synthesis and reactivity character of triacetyltriformyl hexaazaisowurtzitane

摘要

其它文件与链接

指纹

引用此