Ab initio molecular orbital studies of s
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Willem J. Bouma; Mark A. Vincent; Leo Radom
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Article
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1978
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John Wiley and Sons
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English
⚖ 438 KB
## Abstract __Ab initio__ molecular‐orbital theory with the STO‐3G and 4‐31 G basis sets has been used to study the 1,3‐sigmatropic hydrogen rearrangements: propene→propene, formic acid→formic acid, and vinyl alcohol→acetaldehyde, and the1,5‐shifts:1,3‐pentadiene→ 1,3‐pentadiene and β‐hydroxyacrole