Parameters hydrogen-bonding

Polar intermolecular interactions encoded in partition coefficients an indirect estimation of hydrogen-bond parameters of polyfunctional solutes. J. Phys. Chem. 1992, 96,1455-1459. 

Dearden,. C., Ghafourian, T. Hydrogen bonding parameters for QSAR comparison of indicator variables, hydrogen bond counts, molecular orbital and other parameters. J. Chem. Inf. Comput. Sci. 1999, 39, 231-235. 

Raevsky, O. A. Quantification of non-covalent interactions on the basis of the thermodynamic hydrogen bond parameters./. Phys. Org. Chem. 1997, 10, 405 13. 

Investigation of calculated hydrogen bond parameters for QSAR. In Computational Tools and Biological Applications, Sanz, F., Giraldo, J., Manaut, F. (eds.), Prous, Barcelona, 1995, pp. 117-119. 

D. T. Theoretical hydrogen bonding parameters for drug design. /. Mol. Graph. Model. 2001, 18, 349-362. 

Fujita, T Nishioka, T., Nakajima, M. Hydrogen-bonding parameter and its significance in quantitative structure-activity studies. /. Med. Chem. 1977, 20, 1071-1081. 

A - = hydrogen-bonded parameter specific to the atomic pair Btj = hydrogen-bonded parameter specific to the atomic pair Cy = nonbonded parameter specific to the atomic pair Eok = parameter corresponding to torsional barrier energy for a dihedral angle 0k... 

Most of the data for these parameterization studies came from ah initio calculations although other sources were also used, in particular, to validate the resulting force field. Thus a set of small model molecules with different conformations of the R—N—C—N—R moiety was calculated at various levels of theory and the results used to derive torsional parameters, hydrogen bond parameters and conformationally dependent correction terms for natural bond lengths and angles, as described below ... 

Torsional parameters. These (in conjunction with hydrogen bonding parameters, see below) were chosen to reproduce the ab initio conformational energies of the model compounds. 

It can be observed from equation (13.8) that the hydrogen bond parameter <5h cannot be calculated from the molar attraction, but directly from the hydrogen bonding energy Eh (Van Krevelen, 1990). 

Basak et al. [5] Log P, hydrogen-bonding parameter, and topological indices... 

L AHB. All but the first of these parameters involve the proton itself, but this is not the easiest of entities to locate. The heavier atoms A and B can be located with certainty and for this reason is the dimension commonly referred to as the hydrogen-bond length. Relationships between hydrogen-bond parameters b> a-H b AHB have been the subject of... 

Un A hydrogen-bonding parameter which represents the lone-pair donor (proton acceptor) capability of the group. It is defined as the number of lone pairs on O and/or N atoms in the group. 

---