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Resonance Natural Bond Orbitals: Efficient Semilocalized Orbitals for Computing and Visualizing Reactive Chemical
1Department of Chemistry and Physics , Indiana State University , Terre Haute , Indiana 47809 , United States.
Journal of Chemical Theory and Computation
|January 8, 2019
Summary
This study introduces resonance natural bond orbitals (RNBOs) to precisely model chemical reactions. RNBOs offer a flexible approach to understanding bond shifts in complex chemical processes.
Area of Science:
- Computational Chemistry
- Theoretical Chemistry
Background:
- Conventional natural bond orbitals (NBOs) often rely on fixed Lewis structures.
- Describing dynamic chemical processes requires a more flexible bonding model.
Purpose of the Study:
- To develop and present a practical algorithm for calculating resonance natural bond orbitals (RNBOs).
- To demonstrate the utility of RNBOs for accurately describing localized bond shifts in reactive chemical processes.
Main Methods:
- Algorithm development for calculating RNBOs based on natural resonance theory (NRT).
- Application of RNBOs to analyze intramolecular Claisen rearrangement.
Main Results:
- RNBOs adapt to multicenter bonding character as needed, unlike conventional NBOs.
- The method accurately describes bond shifts during reactive chemical transformations.
- RNBOs provide computational and conceptual advantages over traditional NBO and molecular orbital (MO) methods for reactive species.
Conclusions:
- RNBOs offer a superior method for analyzing reactive chemical processes.
- This approach enhances the understanding of bond dynamics and reactivity in complex systems.
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