Ring-opening mechanism of disilacyclopropylidenoids and trisilacyclopropylidenoid: A theoretical study
✍ Scribed by Akın Azizoglu; Cem Burak Yıldız
- Book ID
- 116680394
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 728 KB
- Volume
- 715
- Category
- Article
- ISSN
- 0022-328X
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Geometries of the spiro form SP and the merocyanine form MC of Ž . 1,3,3-trimethylspiro 2H-1-benzopyran-2,2Ј-indole and the 6Ј-nitro-substituted analog were calculated at the AM1, HFr3-21G, and B3LYPr3-21G levels of theory. The geometry of the lowest excited state of both forms was calculated utiliz
## Abstract Hybrid meta‐GGA density functional theory (the MPWB1K functional) was used to study the hydroxylation and ring‐opening mechanism of 2‐methyl‐3‐hydroxypyridine‐5‐carboxylic acid oxygenase (MHPCO). This enzyme catalyses the conversion of 2‐methyl‐3‐hydroxypyridine‐5‐carboxylic acid (MHPC)