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

作者信息

K Macedo Gabriel, Haiduke Roberto L A

机构信息

Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo, Av. Trabalhador São-Carlense, 400 - CP 780, 13560-970 São Carlos, São Paulo, Brazil.

出版信息

ACS Omega. 2020 Apr 9;5(15):9041-9045. doi: 10.1021/acsomega.0c01081. eCollection 2020 Apr 21.

DOI:10.1021/acsomega.0c01081
PMID:32337469
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7178782/
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, -NO, -NH, and -OCH 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.

摘要
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/b198b102b7b8/ao0c01081_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/b3314c34c4da/ao0c01081_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/a2055ace59a0/ao0c01081_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/09a9f6ce3523/ao0c01081_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/b198b102b7b8/ao0c01081_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/b3314c34c4da/ao0c01081_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/a2055ace59a0/ao0c01081_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/09a9f6ce3523/ao0c01081_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2eb9/7178782/b198b102b7b8/ao0c01081_0004.jpg

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本文引用的文献

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Phys Chem Chem Phys. 2016 Jul 27;18(30):20615-26. doi: 10.1039/c6cp02936a.
2
Inductive effect: a quantum theory of atoms in molecules perspective.诱导效应：分子轨道理论中的原子量子理论视角。
J Phys Chem A. 2011 Nov 17;115(45):12544-54. doi: 10.1021/jp202757p. Epub 2011 Sep 7.
3
Use of molecular electrostatic potential for quantitative assessment of inductive effect.
利用分子静电势对诱导效应进行定量评估。
Phys Chem Chem Phys. 2008 Nov 21;10(43):6492-9. doi: 10.1039/b809561b. Epub 2008 Sep 24.
4
An efficient computational approach for the evaluation of substituent constants.一种用于评估取代基常数的高效计算方法。
J Org Chem. 2006 Aug 18;71(17):6382-7. doi: 10.1021/jo0605288.
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Semiempirical hybrid density functional with perturbative second-order correlation.具有微扰二阶相关的半经验混合密度泛函
J Chem Phys. 2006 Jan 21;124(3):034108. doi: 10.1063/1.2148954.