TY - JOUR ID - 75234 TI - Host-guest interaction in chitosan– MX (3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone) complexes in water solution: Density Functional Study JO - Asian Journal of Nanoscience and Materials JA - AJNM LA - en SN - 2645-775X AU - Houshmand, Fatemeh AU - Neckoudaria, Hamide AU - Baghdadi, Majid AD - Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531 Tehran, Iran. AD - Department of Laboratory, Water and Wastewater quality control office, TPWW.Co. Tehran, Iran. AD - Department of Environmental Engineering, Graduate Faculty of Environment, University of Tehran, Tehran, Iran Y1 - 2019 PY - 2019 VL - 2 IS - 1 SP - 49 EP - 65 KW - Halogenated furanone (MX) KW - MX analogous KW - Disinfection Byproducts KW - Chitosan KW - Density functional theory DO - 10.26655/ajnanomat.2019.1.4 N2 - The present study is an attempt to provide an insight into the stability, in terms of interaction energy and thermodynamic parameter, and reactivity, quantified by reactivity descriptors, of the chitosan-MX and its analogous (EMX and ZMX) system. In this system a component is, MX (3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone) a mutagenic halogenated disinfection by products which present in drinking water. And, chitosan is an eco-friendly nano-adsorbent to remove oils, grease, heavy metals and the fine particulate matter from water solution. Electronic and structural properties of chitosan during functionalization by metal were studied by density functional theory (DFT) calculations. Isolated and functionalized chitosan were optimized and their properties were evaluated. The results indicated that the properties of linking sites detect the most significant effects of functionalization process. Degradation efficiency of MX and its analogous in water solvent and also the possibility of absorption of MX by chitosan nanoparticles in aqueous solution were studied via different level of theory. UR - https://www.ajnanomat.com/article_75234.html L1 - https://www.ajnanomat.com/article_75234_f855570545c3164d7d44107a9f55621d.pdf ER -