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Synthesis and Isolation of One Isomer of C 60 H 6

✍ Scribed by Meier, Mark S.; Weedon, Brad R.; Spielmann, H. Peter

Book ID
126418395
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
100 KB
Volume
118
Category
Article
ISSN
0002-7863

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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