[Analysis Case] Raman Simulation of Organic Molecules Using Quantum Chemical Calculations
Molecular structure information can be obtained through vibrational spectrum simulation.
Eugenol is used in fragrances, disinfectants, and pharmaceuticals such as anesthetics. Its structural isomer, isoeugenol, is used in the industrial production of vanillin and as a fragrance formulation agent. This document presents a case study where quantum chemical calculations were used to simulate the Raman spectra of eugenol and isoeugenol. By comparing simulation results like those in this study with experimental data, structural information can be obtained, allowing for the identification of structural isomers. Additionally, the stability of the structure and its electronic states can also be discussed.
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Pharmaceuticals, cosmetics
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