Dantrono ir emodino molekulinės sandaros ir spektrų tyrimai FTIR, Ramano spektroskopijos ir tankio funkcionalo metodais

Translated title of the contribution: Molecular structure and spectra of danthron and emodin studied by FTIR, Raman spectroscopy and DFT techniques

Research output: Contribution to journalArticlepeer-review

Abstract

In this work, experimental and theoretical studies on danthron and emodin are presented. Experimentally, Fourier transform infrared (FTIR), Raman and UV-Vis spectra of danthron and emodin were recorded. The structure and vibrational frequencies of the molecules were calculated using density functional theory (DFT) with the B3LYP functional using the triple zeta (TZVP) basis set. Among various possible structures of danthron and emodin, it was found that the most stable structures involve intramolecular hydrogen bonds between two OH and C=O groups. The theoretical IR spectra of the most stable conformations of danthron and emodin correlate well with their experimental FTIR. Detailed vibrational frequency analysis was done for all the vibrational modes obtained and were assigned to the ring vibrations along with the stretching and bending of specific bond vibrations. The bands obtained from the experimental FTIR and Raman spectra of both the molecules correlate well with their theoretical data.

Translated title of the contributionMolecular structure and spectra of danthron and emodin studied by FTIR, Raman spectroscopy and DFT techniques
Original languageUndefined/Unknown
Pages (from-to)1-26
Number of pages26
JournalLithuanian Journal of Physics
Volume61
Issue number1
DOIs
Publication statusPublished - 2021

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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