Abstract
The structure of the rubrofusarin molecule (CAS: 3567-00-8, IUPAC name 5,6-dihydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one, molecular formula C15H12O5) and its possible rotational conformers and tautomer were investigated within DFT approach. It was noted that for a stable molecules the group symmetry is close to Cs. The smallest potential barrier for rotational conformers is associated with the methoxy group rotation. The rotation of hydroxyl groups leads to a stable states that are substantially higher in energy than the ground state. Modeling and interpretation of vibrational spectra for the case of the ground state molecule in the gas phase and methanol solution was carried out, the influence of the solvent is discussed. The modelling of electronic singlet transition within the TD-DFT approach and the interpretation of obtained UV–vis absorbance spectra were carried out. A relatively small shift in the two most active absorption bands wavelength takes place for methoxy group rotation conformer. At the same time the redshift of the HOMO-LUMO transition takes place for this conformer. Much larger long wavelength shift of the absorption bands was noted for the tautomer.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
