Factors affecting the strengths of σ-hole electrostatic potentials |
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| Institution: | 1. CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH 44113, United States;2. Department of Chemistry, University of New Orleans, New Orleans, LA 70148, United States;1. Servicio de Geriatría, Hospital Universitario de la Ribera, Alzira, Valencia, Spain;2. Reynolds Department of Geriatric Medicine, The University of Oklahoma, Oklahoma City, USA;1. Department of Physics, Arab-American University, Jenin, West Bank, Palestine;2. Group of Physics, Faculty of Engineering, Atilim University, 06836 Ankara, Turkey;3. Metallurgical and Materials Engineering Department, Marmara University, 34722 Istanbul, Turkey;1. Université de Reims Champagne-Ardenne, CReSTIC, 7 Bld. Jean Delautre, 08000 Charleville-Mézières, France;2. Université de Franche-Comté, FEMTO-ST Institute, UMR CNRS 6174, 1 Cours Leprince-Ringuet, 25200 Montbéliard, France;3. Orange Labs 4 rue du Clos Courtel 35512 Cesson Sevigné Cedex, France |
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| Abstract: | 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. |
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| Keywords: | σ-Hole Molecular surface electrostatic potentials Trends in σ-hole potentials Electronegativities Polarizabilities Charge capacities |
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