DFT study of the interaction between 3-nitro-1,2,4-triazole-5-one and hydrogen fluoride

Journal of Hazardous Materials

Volumn 160, Issue 1, 2008, Pages 51-55

  Fang, Guoyong ^a   Xu, Lina ^a   Hu, Xingen ^a   Li, Xinhua ^a  

^a WENZHOU UNIVERSITY   (China)

Author keywords

3 Nitro 1,2,4 triazole 5 one (NTO); Density functional theory; Intermolecular interaction; IR spectra; Natural bond orbital analysis; NTO HF complex; Thermodynamic property

Indexed keywords

CHEMICAL BONDS; ERROR CORRECTION; FLOW INTERACTIONS; HYDROGEN; HYDROGEN BONDS; KETONES; MONOMERS; NITROGEN COMPOUNDS; PROBABILITY DENSITY FUNCTION; RAPID THERMAL ANNEALING; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

3-NITRO-1,2,4-TRIAZOLE-5-ONE (NTO); INTERMOLECULAR INTERACTION; IR SPECTRA; NATURAL BOND ORBITAL ANALYSIS; NTO-HF COMPLEX;

DENSITY FUNCTIONAL THEORY;

3 NITRO 1,2,4 TRIAZOLE 5 ONE; HYDROFLUORIC ACID; TRIAZOLE DERIVATIVE; UNCLASSIFIED DRUG;

DENSITY; FLUORIDE; HYDROGEN; OPTIMIZATION; THERMODYNAMICS;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; HYDROGEN BOND; INFRARED SPECTROMETRY; MOLECULAR INTERACTION; THERMODYNAMICS; VIBRATION;

COMPUTER SIMULATION; HYDROFLUORIC ACID; MODELS, CHEMICAL; MOLECULAR CONFORMATION; NITRO COMPOUNDS; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS; TRIAZOLES;

EID: 54049085403     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2008.02.082     Document Type: Article

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