期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 563, 期 -, 页码 539-544出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0022-2860(00)00800-0
关键词
oligothiophenes infrared and Raman spectroscopy; DFT calculations
We report on the vibrational infrared and Raman spectra of two beta -alkyl substituted bithiophenes with well-defined substitution patterns: the 3.3'-and the 4,4'-dimethyl-2,2'-bithiophenes. Interpretation of experimental data was aided by DFT calculations at the B3LYP/6-31G(**) level. The two bithiophenes show Raman features which are common to many other classes of oligothiophenes and that can be ascribed within the formalism of the Effective Conjugation Coordinate theory to the existence of an efficient pi -electron conjugation. (C) 2001 Elsevier Science B.V. All rights reserved.
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