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Computational study on the energies and structures of the [H, Si, N, C, S] isomers

✍ Scribed by Simon R. T. Neil; Corey J. Evans


Publisher
Springer
Year
2010
Tongue
English
Weight
539 KB
Volume
127
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Carbodications. I. The structures and en
✍ Jayaraman Chandrasekhar; Paul Von RaguΓ© Schleyer; Karsten Krogh-Jespersen πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 393 KB

At high levels of ab initio theory (6-31G\*//4-31G), the most stable C4H:' isomer is indicated to be the nonplanar cyclobutadiene dication (la); the planar form, lb, is indicated to be 7.5 kcal/mol less stable. The second most stable C4Ha' isomer, the methylenecyclopropene dication, is indicated to