ICAR Research Data Repository for Knowledge Management
Energy data for selected dienophiles, dienes and other molecules mostly using DFT
Harvard Dataverse (Africa Rice Center, Bioversity International, CCAFS, CIAT, IFPRI, IRRI and WorldFish)
View Archive Info| Field | Value | |
| Title |
Energy data for selected dienophiles, dienes and other molecules mostly using DFT
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| Identifier |
https://doi.org/10.7910/DVN/26971
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| Creator |
Miller, Jonathan
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| Publisher |
Harvard Dataverse
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| Description |
Energy data, HOMO, LUMO energies, figures and example output for selected dienophiles and dienes that are involved with asymmetric Diels-Alder reactions using D-glucose-based dienes or dienophiles. Mostly determined with DFT (RB3LYP 6-31G**). Also data for other molecules/reactions and some of their chemistry reported.
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| Subject |
Asymmetric Diels-Alder reaction, D-glucose auxiliary, HOMO, LUMO, equilibrium geometry, DFT, DFT B3LYP 6-31G**, AM1, MNDO, anthraquinones, naphthazarin, naphthazarin glucoside, silyloxy dienes, Diels-Alder, butadiene, ethylene, DMDO, cycloadduct, Hartree-Fock, global electrophilicity index, exo-anomeric effect
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