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A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY

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Figure

Figure 1: 3D optimized structures along with numbering scheme of (a) trans- β-damascenone (b)  cis- β-damascenone
Table 1: Optimized parameters of trans- and cis- β-damascenone at DFT/B3LYP/6311++G (d, p) Parameter
Table 3: The optimized geometric parameters of cis-β-damascenone, bond lengths in angstrom (Å), bond angles and selected dihedral angles (in degrees)
Figure 4: Theoretical FTIR Spectra of trans- β-damascenone and cis- β-damascenone
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