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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Sylvestre, S. Jayabharathi, J. Herman, Ignatius A. Ayyapan, S. Oudayakumar, K. Amalanathan, M. Sebastian, S. |
| Description | Author Affiliation: Sebastian S ( Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605 107, India. Electronic address: sebastian_astro@yahoo.com.); Sylvestre S ( Department of Chemistry, DMI-St. Eugene University, Chipata 511 026, Zambia.); Jayabharathi J ( Department of Chemistry, Annamalai University, Annamalai Nagar, Tamil Nadu 608002, India.); Ayyapan S ( Government College of Technology, Coimbatore 641 013, India.); Amalanathan M ( Department of Physics Annai Velankanni College, Tholayavattam 629157, Tamil Nadu, India.); Oudayakumar K ( Department of Physics (Science and Humanities), Sri Manakula Vinayagar Engg. College, Madagadipet, Puducherry 605 107, India.); Herman IA ( Department of Basic Studies, DMI-St. Eugene University, Chipata 511 026, Zambia.) |
| Abstract | In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between OH and COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. |
| ISSN | 13861425 |
| Volume Number | 136 Pt B |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-02-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Electrons Models, Molecular Molecular Conformation Quantum Theory Salicylates Chemistry Vibration Hydrogen Bonding Spectrophotometry, Ultraviolet Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman 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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