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Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde
Chemistry Department, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Kingdom of Saudi Arabia
* Author to whom correspondence should be addressed.
Received: 15 May 2011; in revised form: 2 August 2011 / Accepted: 2 August 2011 / Published: 9 August 2011
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 initio; conformational analysis; IR; DFT; cycloaddition; naphthancene
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Karama, U.; El-Azhary, A.A.; Almansour, A.I.; Al-Kahtani, A.A.; Al-Turki, T.M.; Jaafar, M.H. Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde. Molecules 2011, 16, 6741-6746.
Karama U, El-Azhary AA, Almansour AI, Al-Kahtani AA, Al-Turki TM, Jaafar MH. Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde. Molecules. 2011; 16(8):6741-6746.
Karama, Usama; El-Azhary, Adel A.; Almansour, Abdulrahman I.; Al-Kahtani, Abdulla A.; Al-Turki, Turki M.; Jaafar, Mohammed H. 2011. "Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde." Molecules 16, no. 8: 6741-6746.