Computational Studies of C 6 H 2 Isomers
β Scribed by Sattelmeyer, Kurt W.; Stanton, John F.
- Book ID
- 126290167
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 70 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The relative energies of 18 isomers of C6oH 6 have been determined through geometry-optimized ab initio calculations. HF/6-31G\* computations on the two lowest energy structures determined at the HF/3-21G level indicate that 1,2,4,11,15,30-C6oH 6 (18, with a C6oBr6-1ike structure) lies only 0.4 kcal
Neutralizatio~reionization (+NR+) mass spectrometry is employed to examine the behavior of C,H,O isomers in the gas phase. Phenol and cyciohexa-2,4-dienone are found not to interconvert following neutralization with mercury of their corresponding cation radicals at 9.9 keV kinetic energy. A very low
Semi-empirical UNDO methods predict that 2 of 23 structurally distinct C6& isomers and 4 of 143 C7uH2 isomers have particularly low heats of formation. These isomers represent either 1 ,t-addition across a 6: 6-ring fusion or 1,4-addition across a ii-ring, with both hydrogens externally bound. Fully