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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Xavier, R. John Dinesh, P. |
| Description | Country affiliation: India Author Affiliation: Xavier RJ ( Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India. rj_xavier@yahoo.com) |
| Abstract | The experimental and theoretical study on the structure and vibrations of 1,3,4-thiadiazolidine-2,5-dithione (TDZD) is presented. The FT-IR spectra (4000-400 cm(-1)) and the FT-Raman spectra (4000-50 cm(-1)) of the title molecule have been recorded. The energies of TDZD were obtained for all the possible four conformers from HF and DFT with 6-311G(d,p) and 6-311++G(d,p) basis set calculations. From the computational results, conformer C4 is identified as the most stable conformers of TDZD. The spectroscopic and theoretical results are compared with the corresponding properties for TDZD of C4 conformer. The temperature dependence of thermodynamic properties has been analyzed. Molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. Information about the size, shape, charge density distribution, and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). The dipole moment (λ) and polarizability ( ), anisotropy polarizability (Δ ) and first hyperpolarizability (ßtotal) of the molecule have been reported. |
| ISSN | 13861425 |
| Volume Number | 113 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2013-09-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Models, Molecular Molecular Conformation Quantum Theory Spectrum Analysis, Raman Thiadiazoles Chemistry Thiazolidines Thiones Vibration Spectroscopy, Fourier Transform Infrared Static Electricity Thermodynamics 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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