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Toolbox: Quantum-Chemical Model to Predict the Hydrogen...
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Title:
Quantum-Chemical Model to Predict the Hydrogen Bond Donor Strength
Potential use:
Quantum-Chemical Model to Predict the Hydrogen Bond Donor Strength
Novelty and background:
The hydrogen bond donor strength is needed in property estimations using Abraham type LSER equations. So far, there are only few opportunities to estimate the required parameters from molecular structure. The presented model contributes to overcome this issue.
Description of tool:
The model predicts the H-bond donor strength of monofunctional organic com¬pounds from their ground-state electronic properties. The model covers –OH, –NH, and –CH as H-bond donor sites and was calibrated with experimental values for the Abraham H-bond donor strength parameter A using the ab initio and density func¬tional theory levels HF/6-31G** and B3LYP/6-31G**. The electrostatic, polarizability, and charge transfer components were quantified employing local molecular parameters. A new measure of the local molecular hardness at hydrogen is applied. The initial training set covered 77 compounds, essentially identical statistics were achieved for a separate test set of 429 compounds and for the recalibrated model when using all 506 compounds.
The model is ready for use. It is available as a particular piece of software. This program requires third-party software in order to run AM1.
Current state:
ready to use
References:
  1. Schwöbel J, Ebert R-U, Kühne R, Schüürmann G 2009. Modelling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters. J. Comput. Chem. 30: 1454-1464.
Responsible scientists:
Gerrit Schüürmann, UFZ, gerrit.schuurmann@ufz.de
Related to deliverable:
D.2.1.5, D.2.1.6, D.2.1.11
Attachments:
Toolbox_UFZ_HBond_QC_DonorA.doc