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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Agarwal, Parag Srivastava, Anubha Karthick, T. Tandon, Poonam Singh, Swapnil |
| Description | Author Affiliation: Karthick T ( Department of Physics, University of Lucknow, 226007 Lucknow, India. Electronic address: karthiphy84@gmail.com.); Tandon P ( Department of Physics, University of Lucknow, 226007 Lucknow, India. Electronic address: poonam_tandon@yahoo.co.uk.); Singh S ( Department of Physics, University of Lucknow, 226007 Lucknow, India.); Agarwal P ( Department of Physics, Invertis University, 243123 Bareilly, Uttar Pradesh, India.); Srivastava A ( Department of Physics, University of Lucknow, 226007 Lucknow, India.) |
| Abstract | The investigations of structural conformers, molecular interactions and vibrational characterization of pharmaceutical drug are helpful to understand their behaviour. In the present work, the 2D potential energy surface (PES) scan has been performed on the dihedral angles C6O4S1C5 and C25S22O19C16 to find the stable conformers of busulfan. In order to show the effects of long range interactions, the structures on the global minima of PES scan have been further optimized by B3LYP/6-311++G(d,p) method with and without empirical dispersion functional in Gaussian 09W package. The presence of nâ σ* and σâ σ* interactions which lead to stability of the molecule have been predicted by natural bond orbital analysis. The strong and weak hydrogen bonds between the functional groups of busulfan were analyzed using quantum topological atoms in molecules analysis. In order to study the long-range forces, such as van der Waals interactions, steric effect in busulfan, the reduced density gradient as well as isosurface defining these interactions has been plotted using Multiwfn software. The spectroscopic characterization on the solid phase of busulfan has been studied by experimental FT-IR and FT-Raman spectra. From the C and H NMR spectra, the chemical shifts of individual C and H atoms of busulfan have been predicted. The maximum absorption wavelengths corresponding to the electronic transitions between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of busulfan have been found by UV-vis spectrum. |
| ISSN | 13861425 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Volume Number | 173 |
| e-ISSN | 18733557 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2017-02-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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