Explosive Sensitivity Of Quantum Chemical Study

Nitro derivatives of Aromatic compounds is an important category of energetic compounds. As explosive, it has many excellences, such as, excellent chemical stability, low sensitivity, moderate energy, abundant material, easy-made, low cast. It is a kind of monomer explosive, which is most and widest used. Sensitivity is the essential character of explosive. The degree that the explosive to explode under impact is called impact sensitivity. People always obtain sensitivity by experiment, it is an important target to evaluate sensitivity through theory. So, all the while, it is a hotspot to study the relationship between the sensitivity and the structure of explosive in this area. In this paper Density functional theory (DFT) MO method is employed to study the molecular geometries, electronic structures, infrared vibrational spectra, natural bond orbital and thermodynamic properties of nitro derivatives of aromatic molecule. On emphases the relationship between and molecular structure are studied. The title compounds include nitro derivatives of aminobenzenes, Nitro derivatives of benzenes, Nitro derivatives of methylbenzenes and Nitro derivatives of phenols. Brief summary is listed as follows:1. For this four series, from molecular geometries, front molecular orbital and stable energy of orbital reciprocity study, the same conclusion are obtained. The elections are delocated and the system is conjugated.2. For nitro derivatives of aminobenzenes and phenols, there is intermolecular Hydrogen bond in the molecule. It means in nitro derivatives of aminobenzenes molecule the Oxygen atom in nitryl and the Hydrogen atom in amido form hydrogen bond, in Nitro derivatives of phenols molecule the Oxygen atom in nitryl and Hydrogen atom in hydroxide form hydrogen bond3. For nitro derivatives of aminobenzenes, Nitro derivatives of benzenes, the initial bond is C-NO2 ,it has a parallel relationship between the experimental impat sensitivity and the bond order. It conform the Principle of Smallest Bond Order at ab initio level.4. For Nitro derivatives of methylbenzenes, the pyrolysis initial reaction is an isomerization reaction. It means the alpha C-H bond in methyl rupture, then the Hydrogen atom transfer to the Oxygen atom in nitryl to form isomer. So it has a parallel relationship between the experimental impact sensitivity and the bond order of alpha C-H bond. And also it has a parallel relationship between the experimental impact sensitivity and the activation energy of the isomerization reaction.5. Nitro derivatives of phenols, the pyrolysis initial reaction is an isomerization reaction It meansthe O-H bond in hydroxide rupture, then the Hydrogen atom transfer to the Oxygen atom in nitryl to form isomer. So it has a parallel relationship between the experimental impact sensitivity and the bond order of O-H bond. And also it has a parallel relationship between the experimental impact sensitivity and the activation.