𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Stable protonated benzaldehydes. The experimental and CNDO/2 calculated barrier to internal rotation (1)

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


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

CAS SCF ECP calculations on the optical
✍ Ann StrΓΆmberg; Lars G.M. Pettersson; Ulf Wahlgren πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 467 KB

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