The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ • • ion (1). The heat of formation of 1 Is e
On the relative stabilities of Si6H6 isomers
✍ Scribed by Zdeněk Slanina
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 312 KB
- Volume
- 161
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Si6H6( g) is treated as an equilibrium mixture of three isomers using recent advanced ab initio data. It is shown that equimolarity of hexasilaprismane with hexasilabenzene (lying 41 kJ/mol higher in potential energy) is reached at a temperature of 340 K while the third isomer (hexasila-Dewar benzene) is present to a negligible degree.
📜 SIMILAR VOLUMES
A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th