Various dlmer configurations of iluoroform have been mdied by means of the GAUSSIAN-70 &on&n usmg the rnmlmal STO-3G basis set The largest dunenzation energy, 0 68 kul/mol. occurs in an end-to-end bnear geometry wth a H...F distance. of 2 3 A and the electron donor molecule tilted at 45O with respec
✦ LIBER ✦
Ab initio molecular orbital studies of cyclic nitric oxide dimer
✍ Scribed by Vladimiroff, T.
- Book ID
- 127052523
- Publisher
- American Chemical Society
- Year
- 1972
- Tongue
- English
- Weight
- 263 KB
- Volume
- 94
- Category
- Article
- ISSN
- 0002-7863
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## 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