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Raman and infrared spectroscopic study of C60F18, C60F36 and C60F48

โœ Scribed by J.V. Rau; S. Nunziante Cesaro; O.V. Boltalina; V. Agafonov; A.A. Popov; L.N. Sidorov

Book ID
108298333
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
315 KB
Volume
34
Category
Article
ISSN
0924-2031

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Detailed analyses of 1D and 2D 19 F NMR experiments confirm the theoretically predicted structure of the major most thermodynamically stable C 3 isomer of C 60 F 36 , which is distinctly tetrahedral in shape.

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Electronic structures of the icosahedral C&H,,, hydrocarbon and its perfhroro analog, C6nF6,,, are examined at the HF/4-31G and HF/6-3 lG\*\* levels. The calculated C-C bond lengths are as large as 1.57 A in C63Hb0 and 1.63 A in CbDF60. The bond lengthening is attributed to the H-H and F-F steric in