Blaziak, Kacper; Sendys, Przemyslaw; Danikiewicz, Witold published an article in 2016, the title of the article was Experimental versus Calculated Proton Affinities for Aromatic Carboxylic Acid Anions and Related Phenide Ions.Product Details of 99-60-5 And the article contains the following content:
Herein, we present the comparison of a large set of exptl. measured proton affinity (PA) values for 65 aromatic carboxylate anions with the values calculated by using selected popular DFT (B3LYP, PBE0, and M05-2X) and composite [G3(MP2), G4(MP2)] quantum chem. methods. The root-mean-square error (RMSE) values for the chosen methods are RMSEPBE0=1.7, RMSEB3LYP=4.6, RMSEM05-2X=6.6, RMSEG3MP2=6.3, RMSEG4MP2=4.5 kJ mol-1. In the second part of the study, 82 PA values for substituted phenide ions and a few heteroaromatic anions were calculated Again, very good agreement between the calculated and exptl. values has been observed: RMSEPBE0=1.9, RMSEB3LYP=4.5, RMSEM05-2X=6.3, RMSEG3MP2=4.9, RMSEG4MP2=5.5 kJ mol-1. Our results show that, for medium-sized carboxylate anions, all tested methods give reliable results and, surprisingly, much more computationally demanding composite methods do not perform significantly better than the time-efficient DFT methods. The experimental process involved the reaction of 2-Chloro-4-nitrobenzoic acid(cas: 99-60-5).Product Details of 99-60-5
The Article related to aromatic carboxylate phenide proton affinity pbe1pbe m05 b3lyp mp2, carboxylate anions, density functional calculations, phenide ions, proton affinity, quantum chemistry, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Product Details of 99-60-5
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