The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes

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The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes	676 KB	Adobe Acrobat PDF	Read	Download
DOI Доступ к ресурсу на сайте издателя			10.1134/S0030400X15090192

Title: The effect of a heteroatom on the structure and vibrational spectra of Heteroannulated tetraphenylenes
Creator: Minaeva, Valentina A.
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Baryshnikov, Gleb V.
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Minaev, Boris F.
Date: 2015
DOI: 10.1134/S0030400X15090192
Description: Based on calculations by the DFT method, we have theoretically compared IR absorption and Raman spectra of tetraoxa[8]circulene (4O) and its analogs that contain sulfur (4S) and selenium (4Se) atoms. Calculations have shown that the structure of investigated molecules and observed shifts of similar vibrations in their IR and Raman spectra are interrelated. We have constructed correlation schemes of frequency shifts of normal vibrations upon passage from planar 4O circulene to its 4S and 4Se nonplanar analogs. The obtained data are of fundamental interest both from the point of view of specific selection rules and in the context of the novelty of the force field, where the conjugation of the internal and external macrocycles with heteroatoms manifests itself.