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- Title
Computational studies on Emodin (C<sub>15</sub>H<sub>10</sub>O<sub>5</sub>) from Methanol extract of Pteridium acquilinum leaves.
- Authors
Khan, M. E.; Etim, E. E.; Anyam, V. J.; Abel, A.; Osigbemhe, I. G.; Agber, C. T.
- Abstract
This research isolated, characterized, and studied the computational and frequency calculations of emodin, extracted from the leaf extract of Pteridium acquilinum using methanol. Vacuum liquid and tin layer Chromatographic techniques were used for the purification of the molecule. The (VLC purified), fraction was analyzed by Nuclear magnetic resonance (NMR) and the chemical structure of the compound isolated (anthraquinone), was confirmed by ¹H & 13C-NMR analyses as emodin (C15H10O5) Computational and frequency studies were done on the isolated molecule. Optimized geometry, IR frequencies, Bond distances (R) and angles (A), Dipole moments and other parameters have been computationally determined for the isolated molecule from quantum chemical calculations using the GAUSSIAN 09 retinue programs. Experimentally determined and computationally measured IR frequencies agreed perfectly with each other. Computational studies have been used to predict unobserved chemical phenomena like design of new drugs and materials such as the positions of constituent atoms in relationship to their relative and absolute energies, electronic charge densities, dipoles, higher multiple moments, vibrational frequencies, relativity or other spectroscopic quantities and cross sections for collision with other molecules. This is the first time this anthraquinone, [emodin], with most of the parameters examined is reported from P. aquilinum.
- Subjects
EMODIN; METHANOL; PTERIDIUM aquilinum; LEAVES; THIN layer chromatography
- Publication
Journal of Nigerian Society of Physical Sciences, 2021, Vol 3, Issue 4, p360
- ISSN
2714-2817
- Publication type
Article
- DOI
10.46481/jnsps.2021.301