Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590594 | Journal of Molecular Structure: THEOCHEM | 2005 | 7 Pages |
Abstract
The descriptors used in this work are surface area, molecular volume, ovality, HOMO and LUMO energies, dipole moment and atomic charge (positive or negative). These set of descriptors were obtained using quantum mechanical calculations at the semiempirical PM3 level, and include information on geometrical shape, electronic structure and charge distribution of the molecules.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Manuel Villanueva-GarcÃa, Rosa N. Gutiérrez-Parra, Antonio MartÃnez-Richa, Juvencio Robles,