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Author (up) Munoz, M.; Robles-Navarro, A.; Fuentealba, P.; Cardenas, C. doi  openurl
  Title Predicting Deprotonation Sites Using Alchemical Derivatives Type Journal Article
  Year 2020 Publication Journal Of Physical Chemistry A Abbreviated Journal J. Phys. Chem. A  
  Volume 124 Issue 19 Pages 3754-3760  
  Abstract An alchemical transformation is any process, physical or fictitious, that connects two points in the chemical space. A particularly important transformation is the vanishing of a proton, whose energy can be linked to the proton dissociation enthalpy of acids. In this work we assess the reliability of alchemical derivatives in predicting the proton dissociation enthalpy of a diverse series of mono- and polyprotic molecules. Alchemical derivatives perform remarkably well in ranking the proton affinity of all molecules. Additionally, alchemical derivatives could be use also as a predictive tool because their predictions correlate quite well with calculations based on energy differences and experimental values. Although second-order alchemical derivatives underestimate the dissociation enthalpy, the deviation seems to be almost constant. This makes alchemical derivatives extremely accurate to evaluate the difference in proton affinity between two acid sites of polyprotic molecule. Finally, we show that the reason for the underestimation of the dissociation enthalpy is most likely the contribution of higher-order derivatives.  
  Address [Robles-Navarro, Andres; Fuentealba, Patricio; Cardenas, Carlos] Univ Chile, Fac Ciencias, Dept Fis, Casilla 653, Santiago, Chile, Email:;  
  Corporate Author Thesis  
  Publisher Amer Chemical Soc Place of Publication Editor  
  Language English Summary Language Original Title  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1089-5639 ISBN Medium  
  Area Expedition Conference  
  Notes WOS:000535280400008 Approved no  
  Call Number UAI @ eduardo.moreno @ Serial 1199  
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