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Toolbox: Ab initio Quantum-Chemical Model to Predict...
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Title:
Ab initio Quantum-Chemical Model to Predict the Hydrogen Bond Acceptor Strength
Potential use:
Ab initio Quantum-Chemical Model to Predict the Hydrogen Bond Acceptor Strength
Novelty and background:
The hydrogen bond acceptor 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 hydrogen bond acceptor strength of monofunctional organic compounds from electronic ground-state properties of the single molecules. Local molecular parameters are used to quantify electrostatic, polarizability, and charge transfer components to hydrogen bonding, employing the ab initio and density functional theory levels HF/6−31G** and B3LYP/6−31G**. The model can handle lone pairs of intermediate and strong acceptor heteroatoms (N, O, S) as well as of weak acceptor halogens (F, Cl, Br) and includes also olefinic, alkyne, and aromatic π-bonds as weak HB acceptor sites. The training set size was 403 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. Prediction of the intrinsic hydrogen bond acceptor strength of organic compounds by local molecular parameters. J. Chem. Inf. Model. 49: 956-962.
Responsible scientists:
Gerrit Schüürmann, UFZ, gerrit.schuurmann@ufz.de
Related to deliverable:
D.2.1.5, D.2.1.11
Attachments:
Toolbox_UFZ_HBond_Abinitio_AcceptorB.doc