کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
430391 | 687972 | 2014 | 7 صفحه PDF | دانلود رایگان |
• A σ-hole is a region of diminished electronic density on the extension of a covalent bond to an atom.
• A σ-hole often exhibits a positive electrostatic potential and thus can interact with negative sites.
• We have examined the dependence of σ-hole potentials upon the atom having the σ-hole and the remainder of the molecule.
• We demonstrate that both relative electron-attracting powers and relative polarizabilities need to be considered.
A σ-hole is a region of diminished electronic density on the extension of a covalent bond to an atom. This region often exhibits a positive electrostatic potential, which allows attractive noncovalent interactions with negative sites. In this study, we have systematically examined the dependence of σ-hole potentials upon (a) the atom having the σ-hole, and (b) the remainder of the molecule. We demonstrate that not only relative electron-attracting powers need to be considered, but also relative charge capacities (or polarizabilities), and that other factors can also have significant roles.
Journal: Journal of Computational Science - Volume 5, Issue 4, July 2014, Pages 590–596