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Chemical Notions from the Electron Density.
Jaime Fernández Rico1, Rafael López1, Ignacio Ema1
1Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
Journal of Chemical Theory and Computation
|December 4, 2015
Summary
This study links chemical behavior to atomic density. Non-spherical deformations in electron density accurately represent chemical bonds and functional groups, supporting empirical structural chemistry.
Area of Science:
- Quantum Chemistry
- Computational Chemistry
- Chemical Physics
Background:
- Chemical behavior is traditionally explained using empirical structural chemistry.
- A need exists to connect these empirical concepts with fundamental electronic properties.
Purpose of the Study:
- To rationalize chemical behavior through the study of atomic density.
- To establish a direct link between empirical structural chemistry and the exact representation of electron density.
Main Methods:
- Utilizing the deformed atoms in molecules (DAM) method for an exact representation of electron density.
- Analyzing nonspherical deformations of pseudoatoms to understand their role in chemical behavior.
Main Results:
- Spherical terms of pseudoatoms are not the primary drivers of chemical behavior.
- Small nonspherical deformations in electron density directly correlate with empirical structural chemistry concepts.
- Concepts like lone pairs, various bond types (single, double, triple), atom classes, and functional groups are mirrored by density deformations.
Conclusions:
- Nonspherical electron density deformations provide a rigorous basis for empirical structural chemistry.
- The deformed atoms in molecules method offers a powerful tool for understanding chemical bonding and reactivity.
- This approach bridges the gap between theoretical electronic structure and practical chemical understanding.
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