Chloropicrin sensor based on the doped-graphene: DFT studies

Chloropicrin (Cl3CNO2) one of the fumigants, is a powerful pesticide applied in agriculture to sterilize the soil [1]. It is also applied as a chemical warfare agent [2]. In the present study, the interaction between doped nano carbon and poisonous compound chloropicrin was investigated by using B3LYP method with Basis Set (BS) 6-31G (d) and Gaussian (09) software. The interaction between chloropicrin and nanoparticle can be carried out from different directions. At first different probabilites of chloropicrin interaction with nanoparticle were investigated. The total energy, interaction energy and bonding distance, HOMO and LUMO energy of chloropicrin on the surface of nanoparticle were explored. The obtained data was indicated that chloropicrin tends to interact from O side more than Cl side because in this case the quantity of total energy and interaction energy quantity is more stable. Also, the recovery time of these complexes was studied which indicated that interaction between borndoped nanosheet and chloropicrin can be the best sensor.