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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Sharma, Kamlesh Mishra, Shivani B. Mishra, Ajay K. |
| Description | Country affiliation: South Africa Author Affiliation: Sharma K ( Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, PO Wits, 2050, South Africa.) |
| Abstract | 3ß-Acetoxy-5 -cholestan-6-one semicarbazone 1 on reaction with hydrogen peroxide affords selectively 3ß-acetoxy-5 -cholestan-6-spiro-1',2',4'-triazolidine-3'-one 2. The structural assignment of the product was confirmed by spectral data and elemental analysis. A free radical mechanism of the present reaction was described successfully by calculating theoretical models of 1, A, B and 2, using DFT with B3LYP/6-31G* basis set. It was found that the reaction undergoes through the formation of two radical intermediates and the only one isomer of the product in which -NH-CO- group is cis with respect C5 -H, was selectively obtained. Frontier molecular orbital, spin electronic density, electrostatic potential and atomic charges were discussed. |
| ISSN | 13861425 |
| Issue Number | 5 |
| Volume Number | 79 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-09-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Cholestanes Chemistry Hydrogen Peroxide Ketones Models, Theoretical Semicarbazones Metabolism Magnetic Resonance Spectroscopy Models, Molecular Molecular Structure Stereoisomerism 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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