AI Article Synopsis
- A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde revealed twelve potential conformations, but only six were unique after optimization.
- The computational analysis was done using the B3LYP/6-31G* method, which is a common approach in quantum chemistry.
- Vibrational frequency calculations indicated two distinct bands related to the aldehyde C=O stretching mode, corresponding to different orientations of the aldehyde group relative to the naphthalene structure.
Article 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.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6264613 | PMC |
| http://dx.doi.org/10.3390/molecules16086741 | DOI Listing |
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