Hydrogen bond donor feature

Fluorinated alcohols are strong hydrogen bond donors the specific a-values for TFE and HFIP are 1.51 and 1.96, respectively [12aj. The remarkable strength of H-bond donation by, for example, HFIP is nicely illustrated by the existence of its 1 1-complex with THE, which can be distilled without decomposition [12bj. See Section 4.2.1 for a more detailed look at the hydrogen bond donor features... 

A Detailed Look at the Hydrogen Bond Donor Features of HFIP... 

Methods that deduce a pharmacophore, an arrangement in 3D space of features that contribute or detract from binding and look for its presence in the database that is searched. This method places emphasis on features like hydrogen bond donors, hydrogen bond acceptors, acidic or basic units and hydrophobic fragments and opens the possibility of identifying unexpected scaffolds with required features (pharmacophore-based VS or PHBVS). 

Abstract Concave molecules with a periphery of complementary hydrogen-bond donors and acceptors dimerize to form non-covalently bound capsules. These host structures feature the ability to bind appropriate guest molecules... 

A from the center of a positive ionizable group was identified. However, its predictive performance on a test set consisted of eight structurally similar compounds was relatively poor. To achieve a computational model with greater predictability, a descriptor-based QSPR model was also developed. Descriptors related to molecular hydrophobicity as well as hydrogen bond donor, shape and charge features contributed to explain hOCTl inhibitor properties of the analyzed compounds. 

Figure 2. Extraction of anharmonicity constants ojexe from the comparison of fundamental OH stretching spectra (center) with overtone spectra (top) and OD spectra (bottom) for the case of jet cooled trifluoroethanol (M) and its most stable dimer conformation, which features a hydrogen bond donor stretching band (Dd) and an acceptor stretching band (Da). The deuteration analysis yields slightly different constants than the overtone approach and underestimates the hydrogen bond effect on donor stretching modes [89].

These features allow to assign the a and spectral signatures of Fig. 8 to two different sets of [C -M] complexes, where Cr is in a given conformation and acts as the hydrogen-bond donor to M and where the alkyl group of M maintains a specific... 

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