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• W3217615948 endingPage "20848" @default.
• W3217615948 startingPage "20837" @default.
• W3217615948 abstract "We suggest a scale of dispersion energy donors (DEDs) that allows for direct comparisons with steric effects. This scale is based on the classic A-values and allows groups to reorient to minimize strain, thereby providing an advantage over raw group polarizabilities. The A-value can no longer be considered purely a steric factor. Even for groups that do not participate in charge transfer or electrostatic interactions, the A-value includes Pauli repulsion (steric hindrance) and attractive London dispersion (LD) interactions. Although the common assumption is that, at the distances found in monosubstituted cyclohexanes, steric demands are the key factors influencing conformer preferences, we show in this computational study that there is a non-negligible LD part. We use this system to build a DED scale and a complementary steric scale. These scales are quantitatively comparable, as they are based on the same system, and allow for comparison of the two competing interactions in experimentally relevant settings. In addition, we show that LD interactions can be used to explain puzzling data regarding relative group sizes." @default.
• W3217615948 created "2021-12-06" @default.
• W3217615948 creator A5011933204 @default.
• W3217615948 creator A5027412086 @default.
• W3217615948 creator A5029164273 @default.
• W3217615948 date "2021-11-30" @default.
• W3217615948 modified "2023-10-18" @default.
• W3217615948 title "London Dispersion Helps Refine Steric A-Values: Dispersion Energy Donor Scales" @default.
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• W3217615948 doi "https://doi.org/10.1021/jacs.1c09222" @default.
• W3217615948 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34846890" @default.
• W3217615948 hasPublicationYear "2021" @default.

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