Journal of Applied Spectroscopy

, Volume 72, Issue 2, pp 164-171

First online:

Calculation of the IR Spectrum and the Molecular Structure of β-Carotene

  • K. V. BerezinAffiliated withN. G. Chernyshevskii Saratov State University Email author 
  • , V. V. NechaevAffiliated withN. G. Chernyshevskii Saratov State University

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Using the B3LYP/6-31G(d) method, calculations of the structure and the IR spectra of all-trans-β-carotene and its 15,15′-cis-isomer have been performed. The effective harmonic force fields have been obtained and the observed IR bands have been interpreted. Vibrations of the β-ionic ring have been singled out. On the basis of the analogy between the molecular structure of stable radicals and carotenoids of natural origin we set up the hypothesis that the methyl groups of the β-carotene molecule stabilizing the biradical excited triplet state that arises in the process of triplet-triplet energy transfer play a protective, screening role.


β-carotene quantum-mechanical calculation B3LYP structure IR spectrum