title: Surface-Mediated Extraction and Photoresponse Modulation of Bisphenol A Derivatives: A Computational Study.
abstract: 2,2'-bis(4-hydroxyphenyl) propane (BPA) and its metabolites 4-methyl-2,4-bis(p-hydroxyphenyl)pent-2-ene (M-1) and 4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene (M-2) are common in drinking water and hard plastics and thus pose serious health hazards. These are also known as endocrine disrupting chemicals (EDCs). In this paper, we discuss the surface-mediated adsorption mechanism and subsequent changes in the electronic structure of EDCs. This is in view of their separation from environment and possible photodecomposition. Computational investigation based on density functional theory and ab initio molecular dynamics was performed on bisphenol compounds (BPA, M-1, and M-2) as guest and affinity-based separation media as substrate. Static properties (at 0 K) and conformational dynamics upon physisorption (at T = 300 K) depict the potential of 2H-MoS2 surface for reversible adsorption/desorption and selective isolation of these EDCs. In contrast, layered graphene supports very strong surface adsorption and assures complete removal of EDCs. In particular, optical response of the EDCs gets tuned upon surface adsorption. Hence, understanding the surface adsorption and modulation of the electronic structure would reveal possible means for extraction and photodegradation of a major class of environmental pollutants by specific choice of surface.
authors.affiliation: New Chemistry Unit and ‡Theoretical Sciences Unit, Jawaharlal Nehru Center for Advanced Scientific Research , Bangalore 560064, India.
authors.forename: Swastika
authors.initials: S
authors.lastname: Banerjee
authors.affiliation: New Chemistry Unit and ‡Theoretical Sciences Unit, Jawaharlal Nehru Center for Advanced Scientific Research , Bangalore 560064, India.
authors.forename: Swapan K
authors.initials: SK
authors.lastname: Pati
mesh_terms: D000327:Adsorption; D001559:Benzhydryl Compounds / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D052244:Endocrine Disruptors / Q000737:chemistry; D004784:Environmental Monitoring / Q000379:methods; D004785:Environmental Pollutants / Q000737:chemistry; D006108:Graphite / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D055095:Optics and Photonics; D010636:Phenols / Q000737:chemistry*; D010777:Photochemistry / Q000379:methods*; D010782:Photolysis; D010969:Plastics; D013499:Surface Properties; D013696:Temperature; D014867:Water / Q000737:chemistry; D014874:Water Pollutants, Chemical / Q000737:chemistry; D000098826:Bisphenol A Compounds
chemical_list: D001559:Benzhydryl Compounds; D002244:Carbon; D052244:Endocrine Disruptors; D004785:Environmental Pollutants; D006108:Graphite; D010636:Phenols; D010969:Plastics; D014867:Water; D014874:Water Pollutants, Chemical; C504750:4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene; C006780:bisphenol A; D000098826:Bisphenol A Compounds
keywords: AIMD; DFT; bisphenol A; computational; photo decomposition; removal; separation