@phdthesis{digilib46896,
           month = {August},
           title = {STUDI KOMPUTASI SINTESIS (5-ALIL-2,3-DIMETOKSIFENIL)-BENZOFENON DARI SENYAWA METIL EUGENOL DAN UJI TEORITIKNYA SEBAGAI SENYAWA TABIR SURYA MENGGUNAKAN METODE DFT-B3LYP},
          school = {UIN SUNAN KALIJAGA YOGYAKARTA},
          author = {NIM. 16630017 Esty Yuniarningsih},
            year = {2021},
            note = {Dr. Susy Yunita Prabawati, M.Si},
        keywords = {Methyl Eugenol, (5-allyl-2,3-dimethoxyphenyl)-benzophenone, DFT/B3LYP, Enthalpy Energy, UV Filter},
             url = {https://digilib.uin-suka.ac.id/id/eprint/46896/},
        abstract = {A computational study has been carried out for the synthesis pathway (5-allyl-2,3-dimethoxyphenyl)-benzophenone (523-DBZF) from methyl eugenol and benzoyl chloride, as well as the ability of compound 523-DBZF to absorb UV light for use as a sunscreen. The computational approach was carried out using the DFT/B3LYP (Functional Density Theory) and TD-DFT methods with a base set of 6-31G(d). The DFT/B3LYP method was used to determine the 523-DBZF synthesis pathway from methyl eugenol based on the enthalpy energy parameters, and its electronic properties (dipole moment, HOMO-LUMO and electron density visualization). Meanwhile, the TD-DFT method was used to determine the ability of the 523-DBZF compound to absorb UV light. Based on the synthesis pathway of 523-DBZF from methyl eugenol and benzoyl chloride calculated using the proposed DFT/B3LYP method, it is known that the reaction is endothermic. This is indicated by the enthalpy value of the products which is greater than the reactants and the high {\ensuremath{\Delta}}H value of the reaction, which is 801.9540916 kJ/mol so that the reaction can take place but is relatively inefficient because the reaction requires a high temperature. In addition, based on its electronic properties, it is known that 523-DBZF is less stable and more reactive than the reactants. The results of UV absorption based on computational calculations using the TD-DFT method showed that the compound 523-DBZF has a maximum absorption at a wavelength of 286.74 nm with an absorption intensity of 0.1090. This indicates that the compound 523-DBZF has the potential to be used as a UV-B filter type sunscreen.}
}