Abstract
Poriferasterol, a biologically relevant phytosterol, has been isolated and identified first-time from Cassia sophera Linn. (family: Caesalpiniaceae) based on detailed spectral studies. Exhaustive theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces and reactivity descriptor of this plant-derived natural molecule have been performed. The experimentally observed FT-IR spectrum of the title compound has been compared with spectral data obtained by DFT-B3LYP/6-311 + G (d,p) method. The UV–visible spectrum of the title compound has also been recorded and the electronic properties, such as frontier orbitals and band gap energy are measured by TD-DFT approach. The 1H and 13C NMR spectrum has been calculated by using the gauge independent atomic orbital method and compared with the observed data.
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