A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

A Density Functional Theory Study of the Isomerization of Substituted 2'-hydroxychalcones to the Corresponding Flavanones

The transformation of 2'-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions

We have computationally explored the fulfillment of the Maximum Hardness Principle in chemical reactions. To this end we have selected a well-defined series of 34 exothermic chemical reactions (the so-called BH76 test) and we have calculated the hardness of reactants, transition state, and products. Our results show that for only 18% of the reactions studied the hardness of the reactants is, at the same time, lower than that of the products and greater than that of the transition state, in agreement with the Maximum Hardness Principle. In most reactions we find that either the transition state has a higher hardness than the reactants or the reactants are harder that the products or both, and, therefore our results show that the Maximum Hardness Principle is disobeyed in most chemical reactions.

Favorable Direction in a Chemical Reaction Through the Maximum Hardness Principle

Recently, an assessment regarding the validity of maximum hardness principle has been done taking 34 exothermic chemical reactions (Poater, J.; Swart, M.; Solà, M. <em>J. Mex. Chem. Soc.</em> <strong>2012</strong>, <em>56</em>, 311) in which only 46% and 53% of the total reactions have greater hardness for the products and the reactants than those for the reactants and the transition states, respectively. They have also mentioned that a larger set of reactions should be studied to draw a general conclusion regarding the validity of maximum hardness principle. We have noticed that the reactions having fewer number of reactants than that of products and / or very hard atoms like H, N, O, F or very hard molecules like H₂, N₂, HF, HCN, CH₄, etc. appearing in the reactant side, are more likely to disobey maximum hardness principle. In addition, dependence of hardness values on level of theory, basis sets, definitions, formulas, approximations should be kept in mind before criticising the validity of maximum hardness principle. Since these electronic structure principles are qualitative in nature, one should not expect them to be valid in all cases.

Correction: The generalized maximum hardness principle revisited and applied to atoms and molecules

Correction for ‘The generalized maximum hardness principle revisited and applied to atoms and molecules’ by Wojciech Grochala, Phys. Chem. Chem. Phys., 2017, DOI: 10.1039/c7cp03101g.

The generalized maximum hardness principle revisited and applied to atoms and molecules

Part 1 of this duology is devoted to isolated atoms and molecules, and to chemical reactions between them; we introduce here basic concepts beyond the Generalized Maximum Hardness Principle, and the corresponding Minimum Polarizability Principle, and we illustrate applicability of both principles to a broad range of chemical phenomena and distinct systems in the gas phase.