Stable protonated benzaldehydes. The experimental and CNDO/2 calculated barrier to internal rotation (1)
β Scribed by J.M Sommer; R.P Jost; T Drakenberg
- Publisher
- Elsevier Science
- Year
- 1976
- Weight
- 493 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0022-2364
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π SIMILAR VOLUMES
The barrier to internnl rotatiorl in thioacetaldehyde was investigated within the PCILO and CNDO/Z framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value close1 to the experimenta: one (1.06 kcal mol-') whereas the CNDO/3 results yield a qua
The optica! spectrum in rhe near UV region has been calculared 1or Mw\_(O~CH)~ using the CAS SCF method and e1rative core potential techmqucs. As&men& for the observed transitIons between 2M00 and 45000 cm-' are suggested. The barrier 10 mkmal relation has been calculated for MqCl~-and it is conclud