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-...

Full description

Saved in:
Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2016-11, Vol.21 (11), p.1477-1477
Main Authors: Saha, Ranajit, Pan, Sudip, Chattaraj, Pratim K
Format: Article
Language:English
Subjects:
anomeric effect
Approximation
Chemical reactions
density functional theory
disproportionation reactions
Hardness
Hypotheses
Iodine
maximum hardness principle
Models, Chemical
Organic Chemicals - chemistry
Validity
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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/6-311++G(2df,3pd) (def2-QZVP for iodine and mercury) levels are employed. Different approximations like the geometric mean of hardness and combined hardness are considered in case there are multiple reactants and/or products. It is observed that, based on the geometric mean of hardness, while 82% of the studied reactions obey the MHP at the B3LYP level, 84% of the reactions follow this rule at the LC-BLYP level. Most of the reactions possess the hardest species on the product side. A 50% null hypothesis is rejected at a 1% level of significance.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules21111477