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Strength of the $[Z–I···Hal]^{−}$ and $[Z–Hal···I]^{−}$ Halogen Bonds: Electron Density Properties and Halogen Bond Length as Estimators of Interaction Energy
| Content Provider | MDPI |
|---|---|
| Author | Kuznetsov, Maxim |
| Copyright Year | 2021 |
| Description | Bond energy is the main characteristic of chemical bonds in general and of non-covalent interactions in particular. Simple methods of express estimates of the interaction energy, Eint, using relationships between Eint and a property which is easily accessible from experiment is of great importance for the characterization of non-covalent interactions. In this work, practically important relationships between Eint and electron density, its Laplacian, curvature, potential, kinetic, and total energy densities at the bond critical point as well as bond length were derived for the structures of the [Z–I···Hal]− and [Z–Hal···I]− types bearing halogen bonds and involving iodine as interacting atom(s) (totally 412 structures). The mean absolute deviations for the correlations found were 2.06–4.76 kcal/mol. |
| Starting Page | 2083 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules26072083 |
| Journal | Molecules |
| Issue Number | 7 |
| Volume Number | 26 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-04-05 |
| Access Restriction | Open |
| Subject Keyword | Molecules Atomic, Molecular and Chemical Physics Bond Critical Point Properties Interaction Energy Bond Energy Bond Strength Density Functional Theory Electron Density Energy Density Halogen Bond Qtaim |
| Content Type | Text |
| Resource Type | Article |
