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 +, Be 2+ or Mg 2+ Shan du

Journal of Molecular Modeling

Volumn 18, Issue 5, 2012, Pages 2105-2115

  Wang, Yong ^a   Chen, Li Zhen ^a   Shi, Wen Jing ^b   Ren, Fu De ^a   Li, Yong Xiang ^a   Wang, Jian Long ^a   Cao, Duan Lin ^a  

^a NORTH UNIVERSITY OF CHINA   (China)

^b SHANXI MEDICAL UNIVERSITY   (China)

Author keywords

3,4 dinitropyrazole; Molecule cation interaction; MP2; Sensitivity; Trigger bond

Indexed keywords

3,4 DINITROPYRAZOLE; BERYLLIUM; CATION; HYDROGEN; LITHIUM; MAGNESIUM ION; MONOMER; PYRAZOLE DERIVATIVE; SODIUM; UNCLASSIFIED DRUG;

ARTICLE; ATOM; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DISSOCIATION; ELECTRON; PRIORITY JOURNAL; SENSITIVITY ANALYSIS; THEORY VALIDATION;

BERYLLIUM; CATIONS, DIVALENT; CATIONS, MONOVALENT; ELECTRONS; EXPLOSIVE AGENTS; HYDROGEN BONDING; LITHIUM; MAGNESIUM; MODELS, MOLECULAR; OXYGEN; PROTONS; PYRAZOLES; QUANTUM THEORY; SODIUM; THERMODYNAMICS;

EID: 84861226546     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1229-7     Document Type: Article

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