Abstract
Molecular structure and vibrational analysis of methyldalbergin (MDLBG) and dalbergin (DLBG) are presented using vibrational spectroscopy (infrared and Raman) and quantum chemical calculations. Difference in the OH stretching vibration wavenumber of two conformers of DLBG was observed as in one conformer this bond is making an intramolecular H-bond while in other it is free. The spectral calculations, ground state geometry and electronic structure calculations were performed based on the density functional theory (DFT) using the standard B3LYP/6–311++G(d,p) methodology. FT-Raman and FT-IR spectra were recorded in the solid phase, and interpreted in terms of potential energy distribution analysis. The UV–visible absorption spectrum was examined in DMSO solvent and compared with one calculated in gas phase as well as in solvent environment using TD-DFT/6-311G++(d,p) basis set. HOMO-LUMO energy gap results show chemical reactivity of conformers of DLBG and MDLBG.
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 callDisclaimer: 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.
