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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Yadav, R. A. Singh, R. |
| Description | Country affiliation: India Author Affiliation: Singh R ( Lasers and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, Varanasi 221005, India.); Yadav RA ( Lasers and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, Varanasi 221005, India. Electronic address: ray1357@gmail.com.) |
| Abstract | Raman and FTIR spectra of solid 2,4-Dithiouracil (DTU) at room temperature have been recorded. DFT calculations were carried out to compute the optimized molecular geometries, GAPT charges and fundamental vibrational frequencies along with their corresponding IR intensities, Raman activities and depolarization ratios of the Raman bands for the neutral DTU molecule and its cation (DTU+) and anion (DTU-) using the Gaussian-03 software. Addition of one electron leads to increase in the atomic charges on the sites N1 and N3 and decrease in the atomic charges on the sites S8 and S10. Due to ionization of DTU molecule, the charge at the site C6 decreases in the cationic and anionic radicals of DTU as compared to its neutral species. As a result of anionic radicalization, the C5C6 bond length increases and loses its double bond character while the C4C5 bond length decreases. In the case of the DTU+ ion the IR and Raman band corresponding to the out-of-phase coupled NH stretching mode is strongest amongst the three species. The anionic DTU radical is found to be the most stable. The two NH out-of-plane bending modes are found to originate due to out-of-phase and in-phase coupling of the two NH bonds in the anion and cation contrary to the case of the neutral DTU molecule in which the out-of-plane bending motions of the two NH bonds are not coupled. |
| ISSN | 13861425 |
| Volume Number | 130 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2014-09-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Spectrophotometry, Infrared Spectrum Analysis, Raman Thiouracil Analogs & Derivatives Algorithms Anions Carbon Chemistry Cations Hydrogen Hydrogen Bonding Ions Molecular Structure Nitrogen Normal Distribution Oxygen Software Spectroscopy, Fourier Transform Infrared Sulfur Vibration Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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