Molecular structure, vibrational spectra and density functional theory of the spiro-conjugated anticancer active molecule rubrocurcumin.

Rubrocurcumin, well-known for its application in photometric determination of boron in various matrices, has attracted substantial attention due to its applications in biological and pharmacological fields. Here, geometrical optimization, diverse bonding features and potential energy surface scans were studied by use of density functional theory. Vibrational analysis of rubrocurcumin was done by Fourier transform infrared and Fourier transform Raman spectroscopies. The electronic density distribution of atoms in the molecule was analyzed by use of natural bond orbital analysis. Conceptual density functional theory-based local reactivity descriptors were used to understand the relationship between structure, stability, and chemical reactivity. [ABSTRACT FROM AUTHOR]