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Computational Studies of C 6 H 2 Isomers

✍ 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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πŸ“œ SIMILAR VOLUMES


Ab initio computational study of selecte
✍ Paul A. Cahill πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 348 KB

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

Neutralization-reionization study of C6H
✍ Frantisek Turecek; Donald E. Drinkwater; Andre Maquestiau; Fred W. McLafferty πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 390 KB

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

Theoretical studies of selected C60H2 an
✍ Craig C. Henderson; Celeste McMichael Rohlfing; Paul A. Cahill πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 467 KB

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