| 1. |
- Bulat, Felipe A., et al.
(författare)
-
Quantitative analysis of molecular surfaces : areas, volumes, electrostatic potentials and average local ionization energies
- 2010
-
Ingår i: Journal of Molecular Modeling. - : Springer Science and Business Media LLC. - 1610-2940 .- 0948-5023. ; 16:11, s. 1679-1691
-
Tidskriftsartikel (refereegranskat)abstract
- We describe a procedure for performing quantitative analyses of fields f(r) on molecular surfaces, including statistical quantities and locating and evaluating their local extrema. Our approach avoids the need for explicit mathematical representation of the surface and can be implemented easily in existing graphical software, as it is based on the very popular representation of a surface as collection of polygons. We discuss applications involving the volumes, surface areas and molecular surface electrostatic potentials, and local ionization energies of a group of 11 molecules.
|
|
| 2. |
- Desiraju, Gautam R., et al.
(författare)
-
Definition of the halogen bond (IUPAC Recommendations 2013)
- 2013
-
Ingår i: Pure and Applied Chemistry. - 0033-4545 .- 1365-3075. ; 85:8, s. 1711-1713
-
Tidskriftsartikel (refereegranskat)abstract
- This recommendation proposes a definition for the term "halogen bond", which designates a specific subset of the inter- and intramolecular interactions involving a halogen atom in a molecular entity.
|
|
| 3. |
- Robbins, Adele M., et al.
(författare)
-
Electrostatic potential as a measure of gas phase carbocation stability
- 2006
-
Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 106:14, s. 2904-2909
-
Tidskriftsartikel (refereegranskat)abstract
- Assessment of the relative stabilities of carbocations is important for interpreting reaction mechanisms as well as in organic synthesis. A common approach is in terms of hydride affinities; however these depend on a second system, a neutral molecule, as well as the ion. In the present work, we propose a measure of gas phase carbocation stability that is dependent solely on the properties of the ion: the magnitude of the most positive surface electrostatic potential associated with the carbon framework. This quantity, labeled V-S,V-max, reflects a key factor, the extent to which the positive charge has been delocalized. We have computed V-S,V-max for 28 carbocations, and we show that the overall trends predicted are physically meaningful in terms of experimental observations. Mulliken atomic charges are not satisfactory for this purpose.
|
|
