Computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde |
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Authors: | Karama Usama El-Azhary Adel A Almansour Abdulrahman I Al-Kahtani Abdulla A Al-Turki Turki M Jaafar Mohammed H |
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Institution: | Chemistry Department, Faculty of Science, King Saud University, Riyadh 11451, Kingdom of Saudi Arabia. |
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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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