2011
DOI: 10.5155/eurjchem.2.4.469-474.496
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Abstract: KEYWORDSThe molecular structure and electronic spectra of eleven dihydropyridones were theoretically studied utilizing density functional (DFT) method. The structures were optimized using B3LYP/6-31G(d,p) level of theory. The conformations of the molecules were analyzed with respect to substituents. The central six-membered dihydropyridone ring adopted a half-chair conformation. The geometries did not differ significantly except for conformations of the phenyl or styryl substituents. The only substituents that… Show more

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Cited by 2 publications
(1 citation statement)
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“…A polarizing effect on the structure of minimum energy used when the hydrogen atoms act as a bridge to proton transfer. Previous studies indicated of the minimum energy structure, potential energy profiles, the associated energetic penalties for proton transfer in the cluster phosphate and the electronic structure, geometry optimization in pyridine compounds are determined at the DFT / B3LYP 6-31G (d,p) from chemically rational initial configurations and the predicted structural properties with B3LYP method were agreed well with the experimental X-ray data [29,30].…”
Section: Methodssupporting
confidence: 59%
“…A polarizing effect on the structure of minimum energy used when the hydrogen atoms act as a bridge to proton transfer. Previous studies indicated of the minimum energy structure, potential energy profiles, the associated energetic penalties for proton transfer in the cluster phosphate and the electronic structure, geometry optimization in pyridine compounds are determined at the DFT / B3LYP 6-31G (d,p) from chemically rational initial configurations and the predicted structural properties with B3LYP method were agreed well with the experimental X-ray data [29,30].…”
Section: Methodssupporting
confidence: 59%