Elucidation of the bonding mechanism in processes of anion recognition

• Grant number: 19/23252-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: January 01, 2020
• End date: December 31, 2020
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Renato Luis Tame Parreira
• Grantee: Vanessa Borges da Silva
• Host Institution: Pró-Reitoria Adjunta de Pesquisa e Pós-Graduação. Universidade de Franca (UNIFRAN). Franca , SP, Brazil

Abstract

Compounds that can recognize anions have significantly relevance in many areas, especially, the related the environment. The water shows essential role in the conservation of the life in the planet. However, anions, such as, chloride (Cl-), bromide (Br-), and nitrate (NO3-) show, in determined concentrations, potential contaminants in aqueous medium. Thus, anionic receptors can employ different interactions ways to bind to these anions. Conjugated anthracene structures with squaramides have been investigated due its potential to anionic recognition. The number and nature of the substituents are directly correlated with the skills of the compounds to selectively interact with the anions. Therefore, in this project will be studied the interaction nature between the conjugated anthracene- squaramides compounds and the Cl-, Br- and NO3- anions about the influence of the ligands as, for example, -CF3 and -NO2. The bonding mechanism will be elucidated from the Energy Decomposition Analysis (EDA) along with the Natural Orbitals for Chemical Valence (NOCV) methodology. The surfaces of the Molecular Electrostatic Potential (MEP) will be determined to establish the regions with low electrons concentration in the receptors that interact with the anions. The topological analysis of the electronic density will be obtained from the Quantum Theory of Atoms in Molecules (QTAIM) method.