Geometries, reactivity and binding energy of urea on Mg9O9

Authors

  • Antonio Luiz Almeida
  • João Batista Lopes Martins

DOI:

https://doi.org/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.

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Published

2020-07-28

How to Cite

Almeida, A. L., & Martins, J. B. L. (2020). Geometries, reactivity and binding energy of urea on Mg9O9. Open Science Journal, 5(3). https://doi.org/10.23954/osj.v5i3.2494

Issue

Vol. 5 No. 3 (2020): Open Science Journal

Section

Articles

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