DFT Study to Reduce TCDD by B12N12 Nano-Cage: A Comparison of Calculating Spectroscopic Properties with NMR and NBO

Abstract

ABSTRACTAccording 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.