Determination of the infrared spectrum of Penicillin G using DFT
Abstract
Antibiotics have been very useful in terms of health and scientific research. In order to study the mechanism by which an antibiotic works, it is necessary to know its chemical composition. This is achieved by characterization techniques. Being organic compounds, they can degrade or undergo changes when subjected to certain treatments. A characterization technique that does not compromise the sample is infrared spectroscopy, which can be performed in the laboratory or theoretically with the help of computer systems. In this work, the infrared (IR) spectrum of Penicillin G (C16H18N2O4S) using DFT, it was achieved through the design of molecular geometry, geometry optimization calculation and vibrational frequencies. The spectrum obtained is similar to those obtained experimentally, for this reason it can be used to confirm the presence of Penicillin G in any sample of organic origin.
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References
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