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

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 T_h 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.

KEYWORDS:

• B₁₂N₁₂ nano-cage
• DFT method
• NMR and NBO
• spectroscopic properties
• tetrachlorodibenzodioxin (TCDD)