Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

The validity of the maximum hardness principle (MHP) is tested in the cases of 50 chemical reactions, most of which are organic in nature and exhibit anomeric effect. To explore the effect of the level of theory on the validity of MHP in an exothermic reaction, B3LYP/6-311++G(2df,3pd) and LC-BLYP/6-...

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Bibliographic Details
Main Authors: Ranajit Saha, Sudip Pan, Pratim K. Chattaraj
Format: Article
Language:English
Published: MDPI AG 2016-11-01
Series:Molecules
Subjects:
density functional theory
maximum hardness principle
anomeric effect
disproportionation reactions
Online Access:http://www.mdpi.com/1420-3049/21/11/1477

Internet

http://www.mdpi.com/1420-3049/21/11/1477

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