computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde

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ID: 234145
2011
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Abstract
A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones. Vibrational frequencies were calculated at the B3LYP/6-31G* level. The calculated vibrational frequencies enabled us to interpret the appearance of two bands corresponding to the C=O stretching mode of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde. The first band corresponded to the 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde structure where the aldehyde group O atom was above the benzene or naphthalene ring. The other band was due to the O atom of the aldehyde group pointing out of the benzene or naphthalene ring.
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almansour2011moleculescomputational Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Abdulrahman I. Almansour;Adel A. El-Azhary;Usama Karama;Mohammed H. Jaafar;Turki M. Al-Turki;Abdulla A. Al-Kahtani
Journal Journal of ethnopharmacology
Year 2011
DOI
10.3390/molecules16086741
URL
http://www.mdpi.com/1420-3049/16/8/6741/
Keywords
DFT conformational analysis cycloaddition ir ab initio naphthanceneorganic chemistry

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