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Electric fields around molecules
Affiliation:1. Institute of Physics, University of Brasília, 70910-900 Brasília, Brazil;2. PPGCIMA, Campus Planaltina, University of Brasília, 73345-010 Brasília, Brazil;1. Institute of Solid State Physics RAS, 142432, Chernogolovka, Moscow District, Russia;2. Moscow State University, Leninskie Gory, 119992 Moscow, Russia;3. Chemical and Engineering Materials Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;4. Institute of Problems of Chemical Physics RAS, 142432, Chernogolovka, Moscow District, Russia;5. National University of Science and Technology ‛MISIS’, Leninsky Pr. 4, 119049 Moscow, Russia;1. Innovation Center for Chemical Sciences, College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123, China
Abstract:The molecular cavity surface proposed by Hermann has been used to define electrical indices for each atom in a molecule. A method of calculating these is proposed which appeals to fractal ideas. To illustrate the utility of these indices an approximate calculation of their values integrated over the surface of the molecule has been made for a variety of molecules and the results correlated with experimental solubility data. The resulting calculated solubilities are in good agreement with the observations. The value of these indices in discussions of molecular recognition is argued.
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