A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+-Reference-Cited by-同舟云学术

A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+

Published:2011-09-09 Issue:5 Volume:18 Page:2105-2115
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

Du Shan,Wang Yong,Chen Li-zhen,Shi Wen-jing,Ren Fu-de,Li Yong-xiang,Wang Jian-long,Cao Duan-lin

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Link

http://link.springer.com/content/pdf/10.1007/s00894-011-1229-7.pdf

Reference66 articles.

1. Hu TP, Ren FD, Ren J (2009) J Mol Struct Theochem 909:13–18

2. Richard RM, Ball DW (2008) J Mol Struct Theochem 851:284–293

3. Qiu L, Gong XD, Zheng J, Xiao HM (2009) J Hazard Mater 166:931–938

4. Wang G, Gong X, Liu Y, Xiao H (2009) Spectrochim Acta Part A 74:569–574

5. Liu Y, Gong XD, Wang LJ, Wang GX, Xiao HM (2011) J Phys Chem A 115:1754–1762

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