Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 28, Pages 9890-9896Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp40488e
Keywords
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Funding
- NSF [DMR-1006364]
- UNC EFRC: Solar Fuels, Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001011]
- NSERC
- Canada Research Chairs
- Sharcnet
- Direct For Mathematical & Physical Scien [1006364] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1321941] Funding Source: National Science Foundation
- Division Of Materials Research [1006364] Funding Source: National Science Foundation
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A new condensed form of the Fukui function, the natural orbital Fukui function (NOFF), is proposed and derived from natural bond orbital occupancy. It is defined as the change in natural bond orbital occupancy upon electronic perturbation (electron addition to, or depletion from, a molecular system). Applying NOFF to a series of cycloaddition reactions (e.g., [4 + 2] and [2 + 1] cycloadditions) illustrates the effectiveness of the concept in interpreting bond breakage and formation mechanisms.
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