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Ab initio computational study of selected C60H6 isomers

✍ Scribed by Paul A. Cahill

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
348 KB
Volume
254
Category
Article
ISSN
0009-2614

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✦ Synopsis

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/mol higher in energy than 1,2,3,4,9i,10-C6oH (4). This remarkably close energy spacing was unexpected because, unlike in 4 in which addition occurs exclusively to 6,6 ring fusions, H 2 addition in 18 occurs both 1,2 to a 6,6 ring fusion and 1,4 across 6-rings so as to place two double bonds into 6,5 ring fusions.

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