The values of Δfho298.18(alnomhp), calculated using the cbs correction dependencies, as well as the thermochemistry of the isodesmic/homodesmotic reactions

Publication date: Available online 24 July 2019Source: Computational and Theoretical ChemistryAuthor(s): Gregory A. PoskrebyshevAbstractIn the present work, the tabulated values of ΔfHo298.15(Y=AlnOmHp)TAB are evaluated using the statistical ROCBS-QB3 correction dependence between the tabulated and calculated values of the standard enthalpy of atomization (ΔrHo298.15(ZkOj)atom, Z=H-Cl) of oxides. The good agreement between the values of ΔfHo298.15(Y)TAB and the corrected ROCBS-QB3 values of ΔfHo298.15(Y)CORR is observed in the case of AlO, Al2O2, Al2O3, AlH, AlH2, AlH3 and AlOH.The values of ΔfHo298.15(Y)REAC of other compounds are determined using the ROCBS-QB3 thermochemistry of isodesmotic/homodesmotic reactions and reliable values of ΔfHo298.15(Y)TAB. The values of ΔfHo298.15(Y)CORR and ΔfHo298.15(Y)REAC, which are inconsistent within their 95% confidence intervals, are re-determined as the values of ΔfHo298.15(Y)MEAN.The values of So298.15(Y)CORR, calculated in the present work using the considered quantum mechanical approaches are consistent each with the other, as well as with their tabulated values. The values of ΔfGo298.15(Y), determined in this study, indicate their possible effect on the model of aluminum oxidation.Graphical abstract

Source: Computational and Theoretical Chemistry - July 25, 2019 Category: Chemistry Source Type: research