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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Gamberini, M. C. Chaturvedi, Deepika Gupta, Vineet Tandon, Poonam Baraldi, C. Sharma, Anamika |
| Description | Country affiliation: India Author Affiliation: Chaturvedi D ( Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, India.) |
| Abstract | In the present work the structural and spectral characteristics of acetazolamide have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by density functional theory (DFT) employing B3LYP with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. Based on these results, we have discussed the correlation between the vibrational modes and the structure of the dimers of acetazolamide. The calculated vibrational spectra of three dimers of acetazolamide have been compared with observed spectra, and the assignment of observed bands was carried out using potential energy distribution. The observed spectra agree well with the values computed from the DFT. A comparison of observed and calculated vibrational spectra clearly shows the effect of hydrogen bonding. The frequency shifts observed for the different dimers are in accord with the hydrogen bonding in acetazolamide. Natural bond orbital (NBO) analyses reflect the charge transfer interaction in the individual hydrogen bond units and the stability of different dimers of acetazolamide. |
| ISSN | 13861425 |
| Volume Number | 99 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-12-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Acetazolamide Chemistry Anticonvulsants Carbonic Anhydrase Inhibitors Hydrogen Bonding Models, Molecular Quantum Theory Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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