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A computational investigation of the molecular geometry and rotational barriers in ethyl methyl ether

✍ Scribed by C.L. Stanton; Paul Marshall; M. Schwartz


Book ID
113257891
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
698 KB
Volume
288
Category
Article
ISSN
0166-1280

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Optimization of molecular geometries in
✍ Th. Weller; D. KlΓΆpper; H.-J. KΓΆhler πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 197 KB

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