A Bond-Energy/Bond-Order and Populations Relationship
- Award ID(s):
- 1653392
- PAR ID:
- 10409971
- Date Published:
- Journal Name:
- Journal of Chemical Theory and Computation
- Volume:
- 18
- Issue:
- 8
- ISSN:
- 1549-9618
- Page Range / eLocation ID:
- 4774 to 4794
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Abstract Hydrogen bonding principles are at the core of supramolecular design. This overview features a discussion relating molecular structure to hydrogen bond strengths, highlighting the following electronic effects on hydrogen bonding: electronegativity, steric effects, electrostatic effects, π‐conjugation, and network cooperativity. Historical developments, along with experimental and computational efforts, leading up to the birth of the hydrogen bond concept, the discovery of nonclassical hydrogen bonds (CH…O, OH…π, dihydrogen bonding), and the proposal of hydrogen bond design principles (e.g., secondary electrostatic interactions, resonance‐assisted hydrogen bonding, and aromaticity effects) are outlined. Applications of hydrogen bond design principles are presented. This article is categorized under: Structure and Mechanism > Molecular Structures Structure and Mechanism > Reaction Mechanisms and Catalysismore » « less