title: Isolation, spectroscopic and density functional theory studies of 7-(4-methoxyphenyl)-9H-furo[2,3-f]chromen-9-one: a new flavonoid from the bark of Millettia ovalifolia.
abstract: The phytochemical examination of chloroform soluble fraction (FX2) of methanolic extract of bark of Millettia ovalifolia yielded a new flavonoid; 7-(4-methoxyphenyl)-9H-furo [2,3-f]chromen-9-one (1). Compound 1 is characterized by spectroscopic analytical techniques such as UV, IR, 1D, 2D NMR spectroscopy, and mass spectrometry. A theoretical model is also developed for obtaining geometric, electronic and spectroscopic properties of 1. The geometry optimization and harmonic vibration simulations have been carried out at B3LYP/6-31G(d,p). The vibrational spectrum of compound 1 shows nice correlation with the experimental IR spectrum, through a scaling factor of 0.9613. (1)H and (13)C NMR chemical shifts are simulated using Cramer's re-parameterized function WP04 at 6-31G(d,p) basis set, and correlate nicely with the experimental chemical shifts.
authors: Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan; Institute of Chemical Sciences, University of Peshwar-25120, Pakistan. Electronic address: taj_urrehman81@yahoo.co.uk.
authors: Taj Ur Rahman
authors: Institute of Chemical Sciences, University of Peshwar-25120, Pakistan.
authors: Mohammad
authors: M
authors: Arfan
authors: Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan.
authors: Tariq
authors: T
authors: Mahmood
authors: Institute of Chemical Sciences, University of Peshwar-25120, Pakistan.
authors: Wajiha
authors: W
authors: Liaqat
authors: Department of Chemical Engineering, COMSATS Institute of Information Technology, Lahore, Pakistan.
authors: Mazhar Amjad
authors: MA
authors: Gilani
authors: Institute of Chemical Sciences, University of Peshwar-25120, Pakistan.
authors: Ghias
authors: G
authors: Uddin
authors: Institut für Chemie, Physikalische und Theoretische Chemie, Universität Rostock, Dr.-Lorenz-Weg 1, 18059 Rostock, Germany; Leibniz-Institut für Katalyse an der Universität Rostock e. V. Alebert-Einstein-Strasse 29a, 18059 Rostock, Germany.
authors: Ralf
authors: R
authors: Ludwig
authors: Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan.
authors: Khair
authors: K
authors: Zaman
authors: International Center for Chemical and Biological Sciences, H.E.J. Research Institute of Chemistry, University of Karachi, Karachi 75270, Pakistan.
authors: M Iqbal
authors: MI
authors: Choudhary
authors: Department of Chemistry, Abdul Wali Khan University, Mardan, Pakistan.
authors: Khanzadi Fatima
authors: KF
authors: Khattak
authors: Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan; Department of Chemistry, College of Science, King Faisal University, Al Ahsa 31982, Saudi Arabia. Electronic address: khurshid@ciit.net.pk.
authors: Khurshid
authors: K
authors: Ayub
mesh_terms: D005419:Flavonoids / Q000737:chemistry* / Q000302:isolation & purification*; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D024301:Plant Bark / Q000737:chemistry*; D014197:Trees / Q000737:chemistry*
chemical_list: D005419:Flavonoids
keywords: B3LYP/6-31G(d,p); Density functional theory; IR; Millettia ovalifolia bark; New flavonoid; TD-DFT