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

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
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Received: 15 May 2011 / Revised: 2 August 2011 / Accepted: 2 August 2011 / Published: 9 August 2011
(This article belongs to the Special Issue Protecting Group in Organic Synthesis)
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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.
Keywords: ab initio; conformational analysis; IR; DFT; cycloaddition; naphthancene ab initio; conformational analysis; IR; DFT; cycloaddition; naphthancene
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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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.

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