Add time:08/29/2019         Source:sciencedirect.com

Adsolubilization of Benzophenone (cas 119-61-9) into Zn3Al-layered double hydroxide intercalated with dodecylsulfate (DDS) was explored using simulations, based on density functional theory (DFT), in order to gain insight of the interactions behind this chemical process. This intercalation compound was already synthesized and presented interesting radiation absorption properties. First, a structural and electronic analyses of the hydrated and dehydrated models of Zn3Al-DDS were performed to verify the possible changes caused by water removal. Structurally, a bent of the DDS anion is observed after dehydration, leading to a basal contraction. The electronic analyses showed that the water molecules close to the anion heads tend to distribute the charge transfers on the inorganic layer. The interactions between guest molecule/hybrid host could be determined as well as the main geometric modifications of the organic molecule. In terms of electronic structure, after the benzophenone adsolubilization, a reduction of the energy band gap was observed along with a indirect-to-direct gap transition.

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