Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives

Author(s)

Macedo, Gabriel K. ^[1] ; Haiduke, Roberto L. A. ^[1]

Affiliation

^[1] Univ Sao Paulo, Dept Chem & Mol Phys, Sao Carlos Inst Chem, BR-13560970 Sao Paulo - Brazil

• Document type: Journal article
• Source: ACS OMEGA; v. 5, n. 15, p. 9041-9045, APR 21 2020.
• Web of Science Citations: 0

Abstract

The substituent effect on the covalent character of C-H bonds in methane derivatives is evaluated by means of local descriptors based on the topology of the electron density. Halogens, -OH, -SH, =O, =S, -NO2, -NH2, and -OCH3 increase the covalent character of the remaining C-H bonds, while alkaline metals (-Li and -Na) result in the opposite trend. This study proposes that the inductive effect is due to polarization changes driven by substituent charges. (AU)

• FAPESP's process: 14/23714-1 - Electronic structure relativistic calculations for evaluation of new prolapse-free basis sets
• Grantee: Roberto Luiz Andrade Haiduke
• Support Opportunities: Regular Research Grants
• FAPESP's process: 16/14211-1 - Analysis of the substituent effect over C-H covalent character and bonding energy of methane
• Grantee: Gabriel Kossaka Macedo
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• FAPESP's process: 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium
• Grantee: Roberto Luiz Andrade Haiduke
• Support Opportunities: Regular Research Grants