Faculty Publications
Teaching Chemistry with Electron Density Models. 2. Can "Atomic Charges" Adequately Explain Electrostatic Potential Maps?
Document Type
Article
Keywords
Organic Chemistry, Molecular Modeling, Atomic Charge, Electron Configuration, Atomic Radius
Journal/Book/Conference Title
The Chemical Educator
Volume
6
First Page
36
Last Page
40
Abstract
Electrostatic potential maps generated from quantum mechanical calculations are widely used to teach students about molecular polarity and assign atomic charges (Shusterman, G. P.; Shusterman, A. J. J. Chem. Educ. 1997, 74, 771–776; Hehre, W. J.; Shusterman, A. J.; Nelson, J. E. The Molecular Modeling Workbook for Organic Chemistry: Wavefunction: Irvine, CA, 1998). The assumption that potential equals charge is only valid, however, when comparing atoms of similar size. The proper use of potential maps requires consideration of atomic charge, atomic radius, and the electron configuration (orbital occupancy) of the atom in question. These points are illustrated through the analysis of the potential maps of various halogen-containing molecules.
Department
Department of Chemistry and Biochemistry
Original Publication Date
2-1-2001
DOI of published version
10.1007/s00897000442a
Recommended Citation
Strauss, Laura and Shusterman, Alan J., "Teaching Chemistry with Electron Density Models. 2. Can "Atomic Charges" Adequately Explain Electrostatic Potential Maps?" (2001). Faculty Publications. 6269.
https://scholarworks.uni.edu/facpub/6269
