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Electron Delocalization Range in Atoms and on Molecular Surfaces
Benjamin G Janesko1, Kenneth B Wiberg2, Giovanni Scalmani3
1Texas Christian University , Fort Worth, Texas 76129, United States.
Journal of Chemical Theory and Computation
|June 11, 2016
Summary
The electron delocalization range function visualizes electron orbital sizes and chemical properties. This method offers insights into bonding, reactivity, and electronic structures, complementing traditional analyses.
Area of Science:
- Quantum Chemistry
- Computational Chemistry
- Chemical Physics
Background:
- The electron delocalization range function (EDR) quantifies electron delocalization in wave functions.
- Understanding orbital sizes and electron distribution is crucial for chemical bonding and reactivity.
Purpose of the Study:
- To demonstrate the utility of atomic averages and surface plots of the EDR.
- To provide chemically intuitive visualizations of occupied orbital lobes.
- To explore EDR's complementary information beyond conjugation lengths.
Main Methods:
- Calculating the electron delocalization range function (EDR).
- Averaging EDR values over atomic regions.
- Plotting EDR on molecular surfaces.
Main Results:
- EDR visualizations offer intuitive pictures of orbital lobe sizes.
- Distinguishes hard N and soft P lone pairs in aminophosphine ligands.
- Identifies cation binding preferences in conjugated oligomers.
- Provides information complementary to conjugation lengths.
Conclusions:
- Atomic and surface EDR analyses offer chemically intuitive insights into electronic structure.
- EDR aids in understanding ligand properties, cation binding, and electronic effects.
- EDR serves as a valuable tool for studying chemical reactivity and electronic phenomena.
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