LAUSR

ABSTRACT According to human studies, one of the most hazardous chlorinated organic compounds is tetrachlorodibenzodioxin (TCDD). These studies have found an association between TCDD and lung cancer, soft-tissue sarcomas, lymphomas, stomach carcinomas, and so on. One of the aims of this research is to identify and reduce these pollutants by boron nitride nano-cages (B12N12-NC) with Th symmetry. First, the sensitivity of B12N12-NC is investigated for two types of TCDD (2,3,7,8-TCDD and 1,3,7,9-TCDD) using GAMESS-US program package with B3LYP/6–31++G(d) levels. According to the calculated data, B12N12-NC is more sensitive to 1,3,7,9-TCDD. Then, it is simulated to calculate the geometric optimize structure, electronic properties, thermodynamics properties; nuclear magnetic resonance studies and the natural bonding orbital analysis are conducted separately for B12N12-NC and 1,3,7,9-TCDD, and when closed TCDD approaches nano-cage, steps of its conversion into intermediate (2,4-dichlorophenol) and finally to aliphatic compound (2-chloroprop-2-en-ol and 1-chloropropene) are shown. According to the results, most changes are observed in the transition state of these interactions, which indicates that the nano-adsorbent (B12N12-NC) is suitable for identifying and reducing dioxin compounds.