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

ABSTRACT: 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.

SUBMITTER: Saha R

PROVIDER: S-EPMC6273755 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature

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

Saha Ranajit R Pan Sudip S Chattaraj Pratim K PK

Molecules (Basel, Switzerland) 20161105 11

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 rea ...[more]

PMID: 27827967

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