Natural monoacetylenes studied by quantum-chemical chemistry | Zendy

Maciej Roman | Zendy; Małgorzata Barańska | Zendy

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Natural monoacetylenes studied by quantum-chemical chemistry

Author(s) -

Maciej Roman,

Małgorzata Barańska

Publication year - 2010

Publication title -

spectroscopy an international journal

Language(s) - English

Resource type - Journals

eISSN - 1875-922X

pISSN - 0712-4813

DOI - 10.1155/2010/362967

Subject(s) - quantum chemical , raman spectroscopy , chemistry , ring (chemistry) , computational chemistry , spectral line , thiophene , infrared spectroscopy , molecule , organic chemistry , physics , quantum mechanics

This study is a part of the project focused on the vibrational analysis of natural mono- and polyacetylenes by using Raman spectroscopy and theoretical calculations. Their vibrational spectra show strong and polarized –C≡C– bands in the region of about 2200 cm –1 . Mono- as well as polyacetylenes are supposed to be active in plants yet not available in an isolated form, so theoretical simulation of their vibrational spectra and comparison with the registered ones seems to be an excellent way to confirm or exclude the presence of these compounds in the investigated plants. Such an approach was applied here to analyze polyacetylenes in roots of Coreopsis grandiflora . According to literature, this plant should contain a monoacetylene substituted by a thiophene ring. Theoretical calculations allowed to confirm this assumption.

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