title: 13C CP MAS NMR and GIAO-CHF calculations of coumarins.
abstract: 13C cross-polarization magic-angle spinning NMR spectra were recorded for a series of solid coumarins. Ab initio calculations of shielding constants were performed with the use of GIAO-CHF method. The combined CPMAS NMR and theoretical approach was successful in characterizing solid-state conformations of coumarins; a relationship sigma (ppm) = -1.032 xdelta + 205.28 (R(2) = 0.9845) can be used to obtain structural information for coumarins, for which solid-state NMR or crystal structure data are not available.
authors.affiliation: Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland. tereza@farm.amwaw.edu.pl
authors.forename: Teresa
authors.initials: T
authors.lastname: Zolek
authors.forename: Katarzyna
authors.initials: K
authors.lastname: Paradowska
authors.forename: Iwona
authors.initials: I
authors.lastname: Wawer
mesh_terms: D002247:Carbon Isotopes; D003374:Coumarins / Q000737:chemistry* / Q000145:classification; D003461:Crystallography / Q000379:methods*; D006859:Hydrogen / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D008968:Molecular Conformation; D014867:Water / Q000737:chemistry
chemical_list: D002247:Carbon Isotopes; D003374:Coumarins; D014867:Water; D006859:Hydrogen