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

摘要: 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, so on. One aims this research identify reduce these pollutants by boron nitride nano-cages (B12N12-NC) with Th symmetry. First, sensitivity B12N12-NC investigated for two types (2,3,7,8-TCDD 1,3,7,9-TCDD) using GAMESS-US program package B3LYP/6–31++G(d) levels. According calculated data, more sensitive 1,3,7,9-TCDD. Then, it simulated calculate geometric optimize structure, electronic properties, thermodynamics properties; nuclear magnetic resonance natural bonding orbital analysis are conducted separately 1,3,7,9-TCDD, when closed approaches nano-cage, steps its conversion into intermediate (2,4-dichlorophenol) finally alip...