DFT Theoretical Study on Nitrogen-rich Compounds C6H6-n(N3)n(n=1—6)

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (7): 1406.

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DFT Theoretical Study on Nitrogen-rich Compounds C₆H_6-n(N₃)_n(n=1—6)

LIU Xiao-Fang, XU Wen-Guo*, LU Shi-Xiang

The Institute for Chemical Physics, School of Science, Beijing Institute of Technology, Beijing 100081, China

Received:2008-04-02 Online:2009-07-10 Published:2009-07-10
Contact: XU Wen-Guo. E-mail: xuwg60@bit.edu.cn
Supported by:
国家自然科学基金(批准号: 20773014, B030202)和国家外事局和教育部联合资助基金(批准号: B07012)资助.

Abstract

Abstract:

The heats of formation(HOFs) were calculated for nitrogen-rich compounds C₆H_6-n(N₃)_n(n=1—6), via density functional theory(DFT) with 6-31G* basis set. We chose be nzene and HN₃ as reference compounds in the process of designing isodesmic reactions. The relationship between the HOFs and the molecular structures is discussed. The results show that the HOFs of the title compounds linearly increase with increasing number of azide groups. The relative stabilities of the title compounds are discussed in terms of Mulliken charge, bond order, and the energy gaps between the frontier orbitals. All of the geometries of the title compounds were fully optimized without applying symmetry or structural constraints. This was accomplished via the default Gaussian convergence criteria. All of the optimized structures were characterized as true local energy minima on the potential energy surfaces, without imaginary frequencies.

Key words: Density functional theory; Azide compound; Heat of formation

TrendMD:

LIU Xiao-Fang, XU Wen-Guo*, LU Shi-Xiang. DFT Theoretical Study on Nitrogen-rich Compounds C₆H_6-n(N₃)_n(n=1—6)[J]. Chem. J. Chinese Universities, 2009, 30(7): 1406.

References

[1]XIAO He-Ming(肖鹤鸣), LI Yong-Fu(李永富). The Banding and Electronic Structures of Metal Azides(金属叠氮化合物的能带和电子结构)[M], Beijng: Science Press, 1996
[2]XU Wen-Yuan(徐文媛), HONG San-Guo(洪三国), TANG Zhi-Gang(汤志刚), et al.. Chem. J. Chinese Universities(高等学校化学学报)[J], 2000, 21(1): 127—129
[3]JU Xue-Hai(居学海), JI Guang-Fu(姬广富), QIU Ling(邱玲), et al.. Chem. J. Chinese Universities(高等学校化学学报)[J], 2005, 26(11): 2125—2127
[4]Filippou A. C., Portius P., Schnakenburg G.. J. Am. Chem. Soc.[J], 2002, 124(42): 12396—12397
[5]Liu F. Y., Meng L. P., Sun Z., et al.. J. Phys. Chem. A[J], 2006, 110(36): 10591—10600
[6]Wang L. J., Zgierski M. Z., Mezey P. G.. J. Phys. Chem. A[J], 2003, 107(12): 2080—2084
[7]Bitner T. W., Zink J. I.. Inorg. Chem.[J], 2001, 40(13): 3252—3254
[8]Banert K., Joo Y. M., Ruffer T., et al.. Angew. Chem. Int. Ed.[J], 2007, 46: 1168—1171
[9]CHEN Zhao-Xu(陈兆旭), SONG Wei-Hong(宋伟红), XIAO He-Ming(肖鹤鸣). Chinese Journal of Energetic Materials(含能材料)[J], 1999, 7(3): 103—109
[10]Seminario J. M., Politzer P.. In Modern Density Functional Theory: A Tool for Chemistry[M], Amsterdam: Elsevier, 1995
[11]Lee C., Yang W., Parr R. G.. Phys. Rev. B[J], 1988, 37(2): 785—789
[12]XU Xiao-Juan(许晓娟), XIAO He-Ming(肖鹤鸣), GONG Xue-Dong(贡雪东), et al.. Acta Chim. Sinica(化学学报)[J], 2006, 64(4): 306—312
[13]ZHOU Ge(周歌), WANG Jing(汪敬), HE Wen-Di(何文娣), et al.. Chem. J. Chinese Universities(高等学校化学学报)[J], 2002, 23(7): 1360—1362
[14]QIU Ling(邱玲), XIAO He-Ming(肖鹤鸣). Chinese Journal of Energetic Materials(含能材料)[J], 2006, 14(2): 158
[15]Hahre W. J., Ditchfield R., Radom L., et al.. J. Am. Chem. Soc.[J], 1970, 92(16): 4796—4801
[16]Frisch M. J., Tricks G. W., Schlegel H. B., et al.. Gaussian 03, Revision B.04[CP], Pittsburgh PA: Gaussian Inc., 2003
[17]ZHANG Han-Qi(张寒琦), CHEN Zheng(陈铮), LIN Ying-Jie(林英杰), et al.. The Handbook of Applying Chemistry(实用化学手册)[M], Beijing: Science Press, 2001
[18]Chen Z. X., Xiao J. M., Xiao H. M., et al.. J. Phys Chem. A[J], 1999, 103(40): 8062—8066
[19]XIAO He-Ming(肖鹤鸣), CHEN Zhao-Xu(陈兆旭). The Modern Theory for Tetrazole Chemistry(四唑化学的现代理论)[M], Beijing: Science Press, 2000

DFT Theoretical Study on Nitrogen-rich Compounds C₆H_6-n(N₃)_n(n=1—6)

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