The structures and relative stabilities of furoxan and some of its isomers, e.g., the 1,Z-dinitrosoethylenes, have been determined by means of ab initio Hartree-Fock and Mgller-Plesset calculations. Geometries were optimized at the HF/3-21G, HF/6-31G\* and MP2/6-31G\* levels, and subsequently used f
The Relative Stabilities of 1,3-Diphospha-2-silaallene and Some of Its Isomers
โ Scribed by Rudolf Pietschnig; Andreas Orthaber
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 104 KB
- Volume
- 2006
- Category
- Article
- ISSN
- 1434-1948
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๐ 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
A b initio SCF calculations at the HF/3-21G level and semi-empirical MNDO calculations have been used to locate the stationary points on the CFzNz energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 k J higher in energy a
Ab initio molecular orbital calculations at the MP2/6-311 + G\*\*//MP2/6-311 + G\*\* level show that the enol tautomer of acetoacetic acid in which the ketone group is enolized, 2, is more stable than its isomer in which the carboxylic acid group is enolized, 3, by 11โข3 kcal mol ฯช 1 . This differenc
The reactions of 2,3-dichloro-1,4-diphospha-1,3-butadiene, which is sterically protected with the 2,4,6-tri-t-butylphenyl group, with some nucleophiles, including alkyllithium reagents and lithium aluminum hydrides, afforded 1,2-diphosphinoacetylenes or 3-phosphino-1-phosphaallenes.