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Reaction plus Calculation Example List
| Type of chemical reaction | Case | Characteristic of chemical reaction | Calculatable software | |
|---|---|---|---|---|
| Pro | Express | |||
| Nucleophilic addition | Michael addition | Regioselectivity | 〇 | 〇 |
| Cycloaddition | Diels-Alder reaction | Stereoselectivity | 〇 | 〇 |
| [3+2] cycloaddition of benzyne and azide (Igawa et al.) | Regioselectivity | 〇 | 〇 | |
| Cycloaddition of Cycloaddition of allyl sulfide by Sn catalyst by Sn catalyst (Hirabayashi et al.) | Typical metal Chalcogen |
〇 | 〇 | |
| Insertion | CO2 fixation by UV irradiation (Ishida et al.) | Cycloaddition | 〇 | 〇 |
| CO2 fixation by Cu catalyst (Tsuji et al.) | Transition metal | 〇 | 〇 | |
| Rearrangement | Beckmann rearrangement | Transferability of substituent | 〇 | 〇 |
| Coupling | Mizoroki-Heck reaction | Transition metal Cis-trans selectivity |
〇 | 〇 |
| Transmetalation by Migita-Kosugi-Stille reaction | Transition metal Transmetalation |
〇 | 〇 | |
| Pd catalyst for cross-coupling (Gorelsky et al.) | Transition metal Regioselectivity |
〇 | 〇 | |
| Metathesis | Wittig reaction | Phosphorous ylide | 〇 | 〇 |
| Cleavage Decomposition |
Cleavage of uni-substituted cyclobutene (Frey et al.) | Cis-trans selectivity | 〇 | 〇 |
| Fragmentation process of p-benzoquinone+ in mass spectrometry (Sugimura et al.) | Radical cation | 〇 | 〇 | |
| Radical | Homolytic ring-closing reaction of diradical molecule (Abe et al.) | Open shell singlet state Reaction of open shell to closed shell |
〇 | × |
| Typical element | Generation of borylzincate (Uchiyama et al.) | Cleavage of boron-boron bond Typical metal |
〇 | × |
| Si cluster isomerization (Iwamoto et al.) | Isomerization Typical element cluster |
〇 | × | |
| Formal intramolecular | Indole synthesis by Zn catalyst (Ilies et al.) | Typical metal | 〇 | × |
| Formal rearrangement of en-aldimin (Momiyama et al.) | Complex multi-step reaction | 〇 | × | |
| Heterogeneous | Formic acid decomposition process on zinc oxide surface | Metal oxide | 〇 | × |
| Other | Bowl type inversion of Pd norcorrole (Shinokubo et al.) | Inversion of bowl-shaped molecular | 〇 | 〇 |
| Encapsulation process of Ar atom into fullerene (Murata et al.) | Endohedral fullerene Molecular surgery |
〇 | × | |
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