Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde

Thesis

*, Usama Karama, Adel A. El-Azhary, Abdulrahman I. Almansour, Abdulla A. Al-Kahtani, Turki M. Al-Turki and Mohammed H. Jaafar . 2011

• Publication Work Type: paper
• Publication Online URL: Molecules 2011, 16, 6741-6746

Publication Abstract

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.
Keywords: ab