DFT study on the structures and properties of 3-nitro-1,2,4-triazol-5-one crystals at high pressure

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 2, 2007, Pages 415-419

  Xu, Lina ^a,b   Fang, Guoyong ^a,b   Li, Xinhua ^a   Yuan, Jixin ^a   Hu, Xingen ^a   Zhu, Weihua ^b   Xiao, Heming ^b   Ji, Guangfu ^b,c  

^a WENZHOU UNIVERSITY   (China)

^b NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

3 Nitro 1,2,4 triazol 5 one (NTO); Density functional theory; Optical properties; XRD spectra

Indexed keywords

3-NITRO-1,2,4-TRIAZOL-5-ONE (NTO); ULTRASOFT PSEUDO-POTENTIALS;

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; LATTICE CONSTANTS; OPTICAL PROPERTIES; X RAY DIFFRACTION;

SINGLE CRYSTALS;

3 NITRO 1,2,4 TRIAZOL 5 ONE; EXPLOSIVE; UNCLASSIFIED DRUG;

ABSORPTION SPECTROSCOPY; ARTICLE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYDROGEN BOND; HYPERBARISM; MOLECULAR INTERACTION; PRIORITY JOURNAL; X RAY DIFFRACTION;

CRYSTALLIZATION; HYDROGEN BONDING; MODELS, CHEMICAL; MOLECULAR STRUCTURE; NITRO COMPOUNDS; PRESSURE; TRIAZOLES;

EID: 34548225851     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2007.01.009     Document Type: Article

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