Geometries, Reactivity and Binding Energy of Urea on Mg9O9

Antonio Luiz Almeida,João Batista Lopes Martins

doi:10.23954/osj.v5i3.2494

Abstract

In this paper we present global and local reactivity results of the urea gas phase molecule and gas phase (MgO)18 agglomerated for understand charge distribution and binding energy (MgO)-UREA. We analyze the quantum chemical descriptors, ionization potential (I), electron affinity (A), chemical hardness (ɳ), chemical potential (μ) and Global Philicity Index (ω) and site reactivity or site selectivity condensed Fukui function analysis of the distribution of atomic charges investigated with methods of Mulliken, Merz-Kolman and Natural Atomic Charges. For instance, the binding energies of MgO-Urea systems are.

Highlights

The reaction capacity of the metal oxides is perhaps the most important property of these oxides and determined by their electronic structures
In this work we investigated the properties of the adsorption processes of a urea molecule in an cluster of (MgO)18 (Mg9O9)[5,6,7,8,9]
A higher highest occupied molecular orbital (HOMO) energy corresponds to the more reactive molecule in reaction with electrophiles, while lower lowest unoccupied molecular orbital (LUMO) energy is essential for molecular reaction with nucleophiles

Summary

Introduction

The reaction capacity of the metal oxides is perhaps the most important property of these oxides and determined by their electronic structures. The presence of the oxygen ions in the structure of these crystals of the closed shell 2s22p6 configuration, thereby making the oxygen ions formally O2- (i.e., the "oxide" ion). The chemical concept of ionic charge is useful, the actual distribution of electron density in a crystalline structure is very complicated to fit perfectly into such a simple concept. MgO is a highly ionic metal oxides example whose charge density of electrons in the crystal resembles that of a set of Mg2+ and O2- ions. It should be noted that the O2- "free" ion does not exist, compared to the free O atom, unless it is stabilized by means of positively charged linkers.

Methods

Results

Conclusion