Density functional theory studies on 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone

► Conformation analysis. ► FT-IR and FT-Raman spectral investigations. ► NMR characterization. ► Electronic transition (UV). ► Total energy distribution of vibrations (TED). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2,5-bis(4-hydroxy-3-metho...

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Bibliographic Details
Published in:Journal of molecular structure 2011-07, Vol.999 (1), p.2-9
Main Authors: Saleem, H., Krishnan, Akhil R., Erdogdu, Y., Subashchandrabose, S., Thanikachalam, V., Manikandan, G.
Format: Article
Language:English
Subjects:
Curcumin
Density functional theory
DFT
Energy bands
HOMO
Infrared
LUMO
Mathematical analysis
MEP
Molecular orbitals
Molecular structure
NBO
Nuclear magnetic resonance
Orbitals
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Summary:► Conformation analysis. ► FT-IR and FT-Raman spectral investigations. ► NMR characterization. ► Electronic transition (UV). ► Total energy distribution of vibrations (TED). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone (BHMBC) have been investigated by using density functional theory (B3LYP) methods at 6-311G(d,p) basis set. The energy and oscillator strength calculated by Time Dependent Density Functional Theory (TD-DFT) results almost compliments with experimental findings. Then, gauge-including atomic orbital (GIAO) 13C NMR and 1H NMR chemical shifts calculations of the BHMBC molecule were carried out by using B3LYP functional with 6-311G(d,p) basis sets. The mass spectrum is also recorded. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and energy band gap. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Besides, molecular electrostatic potential (MEP) were performed by the DFT method and the infrared and Raman intensities have also been reported.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2011.02.039