An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose, cellulose triacetate, chitin and chitosan surfaces

摘要: This manuscript reports results of combined computational chemistry and batch adsorption investigation insensitive munition compounds, 2,4-dinitroanisole (DNAN), triaminotrinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (FOX-7) nitroguanidine (NQ), traditional compound 2,4,6-trinitrotoluene (TNT) on the surfaces cellulose, cellulose triacetate, chitin chitosan biopolymers. Cellulose, were modeled as trimeric form linear chain 4C1 chair conformation β-d-glucopyranos, its triacetate form, β-N-acetylglucosamine D-glucosamine, respectively, in 1➔4 linkage. Geometries optimized at M062X functional level density theory (DFT) using 6-31G(d,p) basis set gas phase bulk water solution conductor-like polarizable continuum model (CPCM) approach. The nature potential energy geometries ascertained through harmonic vibrational frequency analysis. superposition error (BSSE) corrected interaction energies obtained 6-311G(d,p) same theoretical level. computed BSSE was used to correct solution. Computed experimental regarding ability considered adsorbing munitions compounds are discussed.