Analysis of molecular and (di)atomic dual-descriptor functions and matrices

• Published in: Journal of molecular modeling Vol. 23; no. 6; pp. 185 - 10
• Main Authors: Alcoba, Diego R., Oña, Ofelia B., Torre, Alicia, Lain, Luis, Bultinck, Patrick
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-06-2017; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemical bonds; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Eigenvalues; Eigenvectors; Festschrift in Honor of Henry Chermette; Fragmentation; Matrices (mathematics); Molecular Medicine; Original Paper; Partitioning; Theoretical and Computational Chemistry; Dual-descriptor; Frontier molecular orbital; Atoms in molecules
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-017-3334-8

In this work, the dual-descriptor is studied in matrix form
f
(
2
)
(
r
,
r
′
)
and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning method of the dual-descriptor matrix is proposed within the Hirshfeld-I atoms-in-molecule framework although it is easily extended to other atoms-in-molecules methods. Diagonalizing the resulting atomic and bond dual-descriptor matrices gives eigenvalues and eigenvectors describing the reactivity of atoms and bonds. The dual-descriptor function is the diagonal element of the underlying matrix. The extra information contained in the atom and bond resolution is highlighted and the effect of choosing either the fragment of molecular response or response of molecular fragment approach is quantified.
Graphical Abstract
Atom and bond condensed dual descriptor matrices and functions are derived from molecular ones using Hirshfeld-I atoms in molecules weight functions