Structural implications of ring shape, dimension, and metal atom insertion in nanosized cyclic oligothiophenes : joint Raman and density functional theory study

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DOIResolve DOI: http://doi.org/10.1063/1.2217746
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TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume125
Issue4
Pages0445189; # of pages: 44510
Subjectdensity functional theory; nanostructured materials; organic compounds; oxidation; platinum; Raman spectra
AbstractThis paper reports on a combined spectroscopic and density functional theory study on a series of cyclo(diacetylenes-oligothiophenes) with different shapes and dimensions. The case of a macrocycle fragmented by the insertion of Pt metallic atoms is illustrated as well. The analysis covers the neutral and oxidized samples. A full assignment of the spectra has been proposed, supported by BP86/cc-pVDZ theoretical calculations. Ring shape and molecular dimension have been related with the C[Double Bond]C/C�C structural parameters and Raman wave numbers. Platinum atom insertion within the acetylene spacer seems to soften ring strain owing to the rupture of the strained circular shape. Oxidation causes an overall downshift of the Raman wave numbers likely due to the skeletal relaxation of CC conjugated path, while the ring shape of each macrocycle is conserved upon oxidation.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number12337919
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Record identifier84b619cc-8501-4916-a7b1-6beec19cdc8a
Record created2009-09-10
Record modified2017-03-23
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