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New Molecular and Biomolecular Spectroscopy Study Findings Recently Were Reported by Researchers at COMSATS Institute of Information Technology...

July 8, 2014



New Molecular and Biomolecular Spectroscopy Study Findings Recently Were Reported by Researchers at COMSATS Institute of Information Technology (Spectroscopic and density functional theory studies of 5,7,3',5'-tetrahydroxyflavanone from the ...)

By a News Reporter-Staff News Editor at Life Science Weekly -- Research findings on Life Science Research are discussed in a new report. According to news reporting out of Abbottabad, Pakistan, by NewsRx editors, research stated, "5,7,3',5'-Tetrahydroxyflavanone (1) was isolated from the leaves of Olea ferruginea and a theoretical model was developed for obtaining the electronic and spectroscopic properties of 1. The geometric and electronic properties were calculated at B3LYP/6-311 G (d, p) level of Density Functional Theory (DFT)."

Our news journalists obtained a quote from the research from the COMSATS Institute of Information Technology, "The theoretical data was in good agreement with the experimental one. The optimized geometric parameters of compound 1 were calculated for the first time. The theoretical vibrational frequencies of 1 were found to correlate with the experimental IR spectrum after a scaling factor of 0.9811. The UV and NMR spectral data computed theoretically were in good agreement with the experimental data. Electronic properties of the compound i.e., ionization potential (IP), electron affinity (EA), coefficients of HOMO and LUMO were estimated computationally for the first time which can be used to explain its antioxidant as well as other related activities and more active sites on it."

According to the news editors, the research concluded: "The intermolecular interactions and their effects on IR frequencies, electronic and geometric parameters were simulated using water molecule as a model for hydrogen bonding with flavonoid hydroxyl groups."

For more information on this research see: Spectroscopic and density functional theory studies of 5,7,3',5'-tetrahydroxyflavanone from the leaves of Olea ferruginea. Spectrochimica Acta Part A, Molecular and Biomolecular Spectroscopy, 2014;128():225-30 (see also Life Science Research).

Our news journalists report that additional information may be obtained by contacting M.A. Hashmi, Dept. of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan. Additional authors for this research include A. Khan, K. Ayub and U. Farooq.

Keywords for this news article include: Asia, Pakistan, Abbottabad, Life Science Research.

Our reports deliver fact-based news of research and discoveries from around the world. Copyright 2014, NewsRx LLC


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Source: Life Science Weekly


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