Molecules 2011, 16(8), 6741-6746; doi:10.3390/molecules16086741
Article

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

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Received: 15 May 2011; in revised form: 2 August 2011 / Accepted: 2 August 2011 / Published: 9 August 2011
(This article belongs to the Special Issue Protecting Group in Organic Synthesis)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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MDPI and ACS Style

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.

AMA Style

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.

Chicago/Turabian Style

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.

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