title: Experimental (FT-IR, FT-Raman, NMR) and theoretical spectroscopic properties of intermolecular hydrogen bonded 1-acetyl-2-thiohydantoin polymorphs.
abstract: In this work, use of FT-Raman, FT-IR and (13)C NMR spectroscopies have been made for the full characterization of 1-acetyl-2-thiohydantoin (ACTH). A detailed interpretation of the vibrational spectra was carried out with the aid of normal coordinate analysis using single scaling factor. Our results support the hydrogen bonding pattern proposed in the reported crystalline structure. Good reproduction of experimental values is obtained and % error is small in majority of the cases. Isotropic chemical shifts were calculated using gauge-invariant atomic orbital (GIAO) along with several thermodynamic parameters.
authors.affiliation: Department of Physics, University of Lucknow, Lucknow, India.
authors.forename: Anamika
authors.initials: A
authors.lastname: Sharma
authors.forename: Vineet
authors.initials: V
authors.lastname: Gupta
authors.forename: Poonam
authors.initials: P
authors.lastname: Tandon
authors.forename: Poonam
authors.initials: P
authors.lastname: Rawat
authors.forename: Shiro
authors.initials: S
authors.lastname: Maeda
authors.forename: Ko-Ki
authors.initials: KK
authors.lastname: Kunimoto
mesh_terms: D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D013867:Thiohydantoins / Q000737:chemistry*; D014732:Vibration
chemical_list: D013867:Thiohydantoins; D006859:Hydrogen