Two-Dimensional Infrared Correlation Spectroscopy, Conductor-like Screening Model for Real Solvents, and Density Functional Theory Study on the Adsorption Mechanism of Polyvinylpolypyrrolidone for Effective Phenol Removal in an Aqueous Medium
Muhammad Ammar Mohammad Alwi, Erna Normaya, Hakimah Ismail, Anwar Iqbal, Bijarimi Mat Piah, Mohd Armi Abu Samah, Mohammad Norazmi Ahmad
Abstract
< 0, QTAIM). To gain a deeper understanding of how these interactions occurred, further characterization was performed based on adsorption mechanisms using molecular electrostatic potential, global reactivity, and local reactivity descriptors. The results showed that during hydrogen bond formation, PVPP acts as a nucleophile, whereas phenol acts as an electrophile and the O9 atom (i.e., donor electron) reacts with the H22 atom (i.e., acceptor electron).
Topics & Concepts
PhenolAdsorptionChemistryHydrogen bondAqueous solutionMulliken population analysisDensity functional theoryHydrophobic effectQuantum chemistryComputational chemistryMoleculeLangmuir adsorption modelOrganic chemistrySupramolecular chemistryWater Quality Monitoring and AnalysisElectrochemical Analysis and ApplicationsSpectroscopy and Chemometric Analyses