Density Functional Theory Study Of Interaction Between Cis-2 Bis(Benzofuro)[60]Fullerene Derivative And Gas Molecules

Energetic materials are compounds or mixtures containing explosive groups or oxidizers and combustibles that can independently react quickly and output energy.It is the energy source of the weapon system and determines the realization of various functions in the weapon system.With the development of military technology,high energy and insensitivity have become the commonly pursued goals in the field of energetic materials.However,when the energy of most energetic materials is increased,the stability and stability problems are more and more prominent,and become the main challenge in the theoretical research field.The chemical change forms of energetic materials are thermal decomposition,combustion and detonation,and the problems of stability and stability are closely related to the thermal decomposition reaction of energetic materials.During the thermal decomposition of energetic materials,free radicals（H·,OH·,NO·,etc.）,small gas molecules（NO,NO₂,HCN,N₂,CO₂,etc.）and various charged particles（H₃O⁺,NO⁺,NO₂⁺,etc.）are formed,these intermediate products will promote the next decomposition of energetic materials.As one of[60]fullerene derivatives,cis-2 bis（benzofuro）[60]fullerene derivative are considered to be used as stabilizer in the field of energetic materials,which can adsorb a large number of intermediates released by the thermal decomposition of energetic materials.While the study of decomposition mechanism is complex and the products are difficult to collect due to the thermal decomposition reaction of energetic materials is often accompanied by extreme environment of high temperature and high pressure.At present,the experimental research on the decomposition reaction of energetic materials is almost difficult to achieve,and the stabilization mechanism of cis-2 bis（benzofuro）[60]fullerene derivative can only be studied by establishing a model based on the theory of quantum chemistry.In this paper,the structure optimization and frequency calculation of the interaction configuration of a series of gas molecules released from the initial decomposition of energetic materials and cis-2 bis（benzofuro）[60]fullerene derivative will be carried out.The nature of intermolecular interactions was explored by property analysis,natural bond orbital analysis and independent gradient model analysis.The specific research contents are as follows:（1）Models of each gas molecule and cis-2 bis（benzofuro）[60]fullerene derivative were constructed in gaussview,and the B3LYP method in density functional theory was used.Structural optimization and frequency calculations were performed to obtain stable molecular structures.Electrostatic potential analysis was performed on the obtained optimized configuration to find the special sites on the molecular surface that could interact.（2）The optimized individual gas molecules were placed at specific sites on the surface and inside the cage structure of cis-2 bis（benzofuro）[60]fullerene derivative as systematic models of interaction between single gas molecules and[60]fullerene derivative.Configuration optimization was performed using the same method and basis set,and the binding energies of the interacting system were calculated from the energies of the resulting complexes and monomers.The strength of interaction between single gas molecules and cis-2bis（benzofuro）[60]fullerene derivative was compared to find the best configuration for single gas molecules to interact with them.Comparing the calculation results of binding energy with those of the[60]fullerene and gas molecule interaction system,it revealed the difference in adsorption capacity to gas molecules before and after the chemical modification of[60]fullerene.By further analyzing the electronic properties,natural bond orbital analysis and independent gradient model analysis of the optimized configuration,the nature of the interaction between the two molecules is explored.（3）Based on the main gas molecules（NO and NO₂）initially decomposed by energetic materials,a computational model of the interaction between the two gas molecules and cis-2bis（benzofuro）[60]fullerene derivatives was constructed,and the configuration optimization and frequency calculation were carried out using B3LYP/6-311G**.The binding energy of the system was calculated according to the energy of the complex and monomer,and the occurrence of co-adsorption and the intensity of co-adsorption were determined by the value of the binding energy.And the binding energies of the interaction systems of the double gas molecules and the single gas molecules on the surface of the cis-2 bis（benzofuro）[60]fullerene derivative were compared to determine whether the co-adsorption of the double gas molecules has a synergistic effect and competitive effect.In addition,electronic property analysis,infrared chromatographic analysis and independent gradient model analysis were performed on the optimized configuration to reveal the nature of the intermolecular interactions and to investigate whether the intermolecular interactions of the gas affect the adsorption on the surface of cis-2 bis（benzofuro）[60]fullerene derivative.