Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves

This research isolates, characterizes, and studies the computational and frequency calculations of emodin, extracted from the leaf extract of Pteridium acquilinum leaves using methanol. Vacuum liquid and tin layer Chromatography was used for the purification of the molecule. The (VLC purified), fra...

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Autores principales:	M. E Khan, E. E. Etim, V. J Anyam, A Abel, I. G Osigbemhe, C. T Agber
Formato:	article
Lenguaje:	EN
Publicado:	Nigerian Society of Physical Sciences 2021
Materias:	Pteridium aquiilinum isolate & characterize, chromatography, emodin, optimized geometry, computational and frequency studies. Physics QC1-999
Acceso en línea:	https://doaj.org/article/6a826368a04f405d827f9e2f5ac12096
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spelling	oai:doaj.org-article:6a826368a04f405d827f9e2f5ac120962021-11-30T12:19:10ZComputational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves10.46481/jnsps.2021.3012714-28172714-4704https://doaj.org/article/6a826368a04f405d827f9e2f5ac120962021-11-01T00:00:00Zhttps://journal.nsps.org.ng/index.php/jnsps/article/view/301https://doaj.org/toc/2714-2817https://doaj.org/toc/2714-4704 This research isolates, characterizes, and studies the computational and frequency calculations of emodin, extracted from the leaf extract of Pteridium acquilinum leaves using methanol. Vacuum liquid and tin layer Chromatography was 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 have been 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 agree perfectly with each other. Computational studies can be 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. M. E KhanE. E. EtimV. J AnyamA AbelI. G OsigbemheC. T AgberNigerian Society of Physical SciencesarticlePteridium aquiilinum isolate & characterize, chromatography, emodin, optimized geometry, computational and frequency studies.PhysicsQC1-999ENJournal of Nigerian Society of Physical Sciences, Vol 3, Iss 4 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Pteridium aquiilinum isolate & characterize, chromatography, emodin, optimized geometry, computational and frequency studies. Physics QC1-999
spellingShingle	Pteridium aquiilinum isolate & characterize, chromatography, emodin, optimized geometry, computational and frequency studies. Physics QC1-999 M. E Khan E. E. Etim V. J Anyam A Abel I. G Osigbemhe C. T Agber Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves
description	This research isolates, characterizes, and studies the computational and frequency calculations of emodin, extracted from the leaf extract of Pteridium acquilinum leaves using methanol. Vacuum liquid and tin layer Chromatography was 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 have been 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 agree perfectly with each other. Computational studies can be 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.
format	article
author	M. E Khan E. E. Etim V. J Anyam A Abel I. G Osigbemhe C. T Agber
author_facet	M. E Khan E. E. Etim V. J Anyam A Abel I. G Osigbemhe C. T Agber
author_sort	M. E Khan
title	Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves
title_short	Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves
title_full	Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves
title_fullStr	Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves
title_full_unstemmed	Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves
title_sort	computational studies on emodin (c15h10o5) from methanol extract of pteridium acquilinum leaves
publisher	Nigerian Society of Physical Sciences
publishDate	2021
url	https://doaj.org/article/6a826368a04f405d827f9e2f5ac12096
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Computational studies on Emodin (C15H10O5) from Methanol extract of Pteridium acquilinum leaves

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