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Analysis of the substituent effect over C-H covalent character and bonding energy of methane

Grant number: 16/14211-1
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): September 01, 2016
Effective date (End): August 31, 2017
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Roberto Luiz Andrade Haiduke
Grantee:Gabriel Kossaka Macedo
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

This work is concerned with a study of the effect caused by different substituents (-H, -F, -Cl, -Br, -OH, =O, -NH2, -NO2, -CH3, -Mg, -Li, -Na, -SH e -O-CH3) over the covalent/ionic character of bonds in molecules derived from methane, emphasizing the C-H bond. Moreover, the variation in intra and interatomic contributions to the energy of those bonds must be evaluated here. The Gaussian 09 package will be used to perform the electronic structure calculations. Hereafter, the atomic properties will be determined using the Quantum Theory of Atoms in Molecules (QTAIM) formalism, whereas the Interacting Quantum Atoms Analysis (IQA) will be used in the partitioning of bonding energies. Hence, the electronic density analysis will be carried out with the AIMALL program in order to obtain the QTAIM and IQA parameters.

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MACEDO, GABRIEL K.; HAIDUKE, ROBERTO L. A.. Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives. ACS OMEGA, v. 5, n. 15, p. 9041-9045, . (14/23714-1, 16/14211-1, 10/18743-1)

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