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Experimental and Theoretical Study of the Infrared and Raman Spectra of a Substituted Sexithiophene in Five Oxidation States

✍ Scribed by Casado, J.; Miller, L. L.; Mann, K. R.; Pappenfus, T. M.; Hernández, V.; López Navarrete, J. T.

Book ID
126041073
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
143 KB
Volume
106
Category
Article
ISSN
0022-3654

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We present computations of the structure and of the vibrational frequencies of the cubane molecule at the Hartree-Fock and the MP2 levels of theory with the 6-311G \* basis set. We also present empirical correction factors for all computational data. The agreement between the corrected theoretical a