Research on Chemical Reactivity of Nitrotriazolam in Its Process of Preparation

doi:10.1007/s40242-019-8339-7

Chemical Research in Chinese Universities ›› 2019, Vol. 35 ›› Issue (4): 680-685.doi: 10.1007/s40242-019-8339-7

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Research on Chemical Reactivity of Nitrotriazolam in Its Process of Preparation

YANG Bowen¹, AN Qiufeng¹, ZHAO Zhigang², SHAO Kaiyuan³, HU Wenxiang^3,4

1. Shaanxi Key Laboratory of Chemical Additives for Industry, College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, P. R. China;
2. College of Chemistry and Environment Protection Engineering, Southwest University for Nationalities, Chengdu 610041, P. R. China;
3. Jingdong Xianghu Microwave Chemistry Union Laboratory, Beijing Excalibur Space Military Academy of Medical Sciences, Beijing 101601, P. R. China;
4. Aerospace Systems Division, Strategic Support Troops, Chinese People's Liberation Army, Beijing 100101, P. R. China

Received:2018-10-22 Revised:2019-04-10 Online:2019-08-01 Published:2019-08-01
Contact: AN Qiufeng, HU Wenxiang E-mail:huwx66@163.com;anqf@sust.edu.cn
Supported by:
Supported by the Beijing Municipal Government Special Fund, China(No.009-0753067).

Abstract

Abstract: Chemical reaction possibility was described quantitatively for the case of nitrotriazolam preparation with 2-clonazepam by using the data of two quantum chemical reactivity indices:net electrophilicity index and Wiberg bond order. Furthermore, relevant reaction mechanism was derived from the aspect of quantum chemistry. The results show that the indices used can quantitatively explain the chemical reactivity and reaction mechanism of the nitrotriazolam preparation. To validate the universal applicability of the proposed approach, the authors continued to use the quantum chemical reactivity indices to describe some classic chemical reactions, expecting to predict major issues related to physical organic chemistry, such as new chemical reactions and their mechanisms.

Key words: Density functional theory, Net electrophilicity index, Wiberg bond order, Chemical reactivity, Reaction mechanism

YANG Bowen, AN Qiufeng, ZHAO Zhigang, SHAO Kaiyuan, HU Wenxiang. Research on Chemical Reactivity of Nitrotriazolam in Its Process of Preparation[J]. Chemical Research in Chinese Universities, 2019, 35(4): 680-685.

References 15

[1]	Strambi L. F., Marelli S., Zucconi M., Galbiati A., Biggio G., J. Neurol., 2017, 264, 1362
[2]	Shen X. Z., He H. J., Yang B. W., Zhao Z. G., Shao K. Y., Hu W. X., Chem. Res. Chinese Universities, 2017, 33(5), 773
[3]	Han X., Shao K. Y., Hu W. X., Chem. Res. Chinese Universities, 2018, 34(4), 571
[4]	Shao K. Y., He H. J., Wang G., Liu Y. J., Shen X. Z., Hu W. X., Chemistry, 2017, 80(11), 1061
[5]	Parr R. G., Ed.:Chattaraj P. K., Chemical Reactivity Theory:A Density Functional Theory View, Taylor & Francis Group, London, 2009
[6]	Chattaraj P. K., Roy D. R., Chem. Rev., 2007, 107, 46
[7]	Geerlings P. K., Profit F. D., Langenaeker W., Chem. Rev., 2003, 103, 1793
[8]	Liu S. B., Acta Phys.-Chem. Sin., 2009, 25(3), 590
[9]	Parr R. G., Szentpaly L. V., Liu S., J. Am. Chem. Soc., 1999, 121, 1922
[10]	Chattaraj P. K., Sarkar U., Roy D. R., Chem. Rev., 2006, 106, 2065
[11]	Shao K. Y., Wang Q., Liu M., Xing X., Hu W. X., Chemistry, 2014, 77(3), 227
[12]	Parr R. G., Yang W., J. Am. Chem. Soc., 1984, 106, 4049
[13]	Fukui K., Science, 1987, 218, 747
[14]	Padmanabhan J., Parthasarathi R., Elango M., Subramanian V., Krishnamoorthy B. S., Gutierrez-Oliva S., Toro-Labbe A., Roy D. R., Chattaraj P. K., J. Phys. Chem. A, 2007, 111(37), 9130
[15]	Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., Barone V., Mennucci B., Petersson G. A., Nakatsuji H., Caricato M., Li X., Hratchian H. P., Izmay-lov A. F., Bloino J., Zheng G., Sonnenberg J. L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J. A. Jr., Peralta J. E., Ogliaro F., Bearpark M., Heyd J. J., Brothers E., Kudin K. N., Staro-verov V. N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J. C., Iyengar S. S., Tomasi J., Cossi M., Rega N., Millam N. J., Klene M., Knox J. E., Cross J. B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R. E., Yazyev O., Austin A. J., Cammi R., Pomelli C., Ochterski J. W., Martin R. L., Morokuma K., Zakrzewski V. G., Voth G. A., Salvador P., Dannen-berg J. J., Dapprich S., Daniels A. D., Farkas Ö., Foresman J. B., Ortiz J. V., Cioslowski J., Fox D. J., Gaussian 09, Revision A.1, Gaussian Inc., Wallingford CT, 2009

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