## Abstract We have carried out a computational study of hydrazine and five of its 1,1βdimethyl derivatives, focusing on their electrostatic potentials and relative bond strengths. Our approach has involved the calculation of ab initio selfβconsistentβfield molecular orbital wave functions and mole
A computational study of the relative bond strengths and stabilities of some isomeric nitroazatriprismanes and related molecules
β Scribed by Jane S. Murray; Paul C. Redfern
- Publisher
- Springer
- Year
- 1993
- Tongue
- English
- Weight
- 626 KB
- Volume
- 4
- Category
- Article
- ISSN
- 1040-0400
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π SIMILAR VOLUMES
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 11β’3 kcal mol Οͺ 1 . This differenc
Theoretical discussion of inorganic reaction mechanisms includes the role of the solvent, requiring estimates of thermodynamics of solvation in reactant, product or transition states. These are often made without reference to a "benchmark" calculation for a relatively simple, well-characterized syst