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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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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Saha, Ranajit, Pan, Sudip, Chattaraj, Pratim K.
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6273755/
https://ncbi.nlm.nih.gov/pubmed/27827967
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules21111477
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