Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Theoretical prediction of hydrogen bond donor capacity

Platts, James Alexis 2000. Theoretical prediction of hydrogen bond donor capacity. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 2 (5) , pp. 973-980. 10.1039/A908853I

Full text not available from this repository.


Ab initio calculations on over fifty hydrogen bond donor molecules, and their complexes with a reference hydrogen bond acceptor, are reported. Properties calculated for the molecules and complexes are assessed for their ability to correlate and predict experimentally derived values of hydrogen bond donor capacity, α. Two such properties stand out as excellent predictors of α: both the electrostatic potential at the donor H nucleus and the hydrogen bond stabilization energy correlate α to close to the estimated experimental error. Several other calculated properties, including atomic charges and multipoles on the donor H, the extent of charge transfer from acceptor to donor, and topological properties of the electron density, are also correlated with α.

Item Type: Article
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Last Modified: 04 Jun 2017 02:49

Citation Data

Cited 86 times in Google Scholar. View in Google Scholar

Cited 94 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item