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

Theoretical prediction of the polarity/polarizability parameter pi(H)(2)

Lamarche, Olivier J., Platts, James Alexis and Hersey, Anne 2001. Theoretical prediction of the polarity/polarizability parameter pi(H)(2). Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 3 (14) , pp. 2747-2753. 10.1039/B102708P

Full text not available from this repository.


Ab initio and DFT calculations on the structure and properties of over 98 molecules are reported. Properties calculated for the molecules are assessed for their ability to correlate and predict experimentally derived values of the polarity/polarizability parameter, π. Using multivariate linear regression and partial least squares methods, four properties stand out as predictors of π: the molecular dipole moment, the polarizability, the CHelpG atomic charges and the frontier molecular orbital energies. These properties correlate π to close to the standard deviation in a previously published fragmental approach. The partial least squares method is shown to result in significantly better predictions for an external validation set.

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 26 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item