Source :
Journal of Molecular Structure
Descriptors :
Phomarin , Vibrational analysis , FT-IR , UV–visible spectra , NMR
Abstract :
Phomarin is an important natural product belonging to anthraquinone series of compounds. The equilibrium
geometry of phomarin has been determined and analyzed at DFT method employing
B3LYP/6-311++G(d,p) level of computation. The reactivity of molecule using various descriptors such
as Fukui functions, local softness, electrophilicity, electronegativity, Hardness, HOMO–LUMO gap are calculated
and discussed. The infrared and UV–vis spectra of phomarin are calculated and compared with
the experimentally observed ones. Moreover, 1H and 13C NMR spectra have been calculated by using
the gauge independent atomic orbital method. We also notice that phomarin shows remarkable biological
activities against malaria parasite. The study suggests further investigation on phomarin for their
pharmacological importance.
Title of Article :
Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical
studies on the molecular structure, vibrational spectra, HOMO, LUMO,
MESP surfaces, reactivity descriptor and molecular docking of Phomarin
Author/Authors :
Abhishek Kumar , Ambrish Kumar Srivastava , Shashi Gangwar , Neeraj Misra , Avijit Mondal ,
Goutam Brahmachari
Author/Authors - جزئيات :
