Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions
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چکیده
منابع مشابه
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/6-311++G(2df,3pd) (def2-QZVP for iodine and mercury) levels are employed. Different approximations ...
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ژورنال
عنوان ژورنال: Molecules
سال: 2016
ISSN: 1420-3049
DOI: 10.3390/molecules21111477