title: Computational and spectral investigation of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde.
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.
authors.affiliation: Chemistry Department, Faculty of Science, King Saud University, Riyadh 11451, Kingdom of Saudi Arabia.
authors.forename: Usama
authors.initials: U
authors.lastname: Karama
authors.forename: Adel A
authors.initials: AA
authors.lastname: El-Azhary
authors.forename: Abdulrahman I
authors.initials: AI
authors.lastname: Almansour
authors.forename: Abdulla A
authors.initials: AA
authors.lastname: Al-Kahtani
authors.forename: Turki M
authors.initials: TM
authors.lastname: Al-Turki
authors.forename: Mohammed H
authors.initials: MH
authors.lastname: Jaafar
mesh_terms: D000447:Aldehydes / Q000737:chemistry*; D002236:Carbohydrate Conformation; D002244:Carbon / Q000737:chemistry; D002625:Chemistry, Organic / Q000379:methods*; D007536:Isomerism; D008956:Models, Chemical; D009279:Naphthacenes / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: D000447:Aldehydes; D009279:Naphthacenes; D002244:Carbon; D010100:Oxygen