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Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters

✍ Scribed by Schwöbel, Johannes; Ebert, Ralf-Uwe; Kühne, Ralph; Schüürmann, Gerrit

Book ID: 115548773
Publisher: American Chemical Society
Year: 2009
Tongue: English
Weight: 109 KB
Volume: 49
Category: Article
ISSN: 0095-2338
DOI: 10.1021/ci900040z

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## Abstract A quantum chemical model is introduced to predict the H‐bond donor strength of monofunctional organic compounds 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 dono