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

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.

SUBMITTER: K Macedo G

PROVIDER: S-EPMC7178782 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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

K Macedo Gabriel G Haiduke Roberto L A RLA

ACS omega 20200409 15

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. ...[more]

PMID: 32337469

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