STUDI KOMPUTASI SINTESIS (5-ALIL-2,3-DIMETOKSIFENIL)-BENZOFENON DARI SENYAWA METIL EUGENOL DAN UJI TEORITIKNYA SEBAGAI SENYAWA TABIR SURYA MENGGUNAKAN METODE DFT-B3LYP

Esty Yuniarningsih, NIM. 16630017 (2021) STUDI KOMPUTASI SINTESIS (5-ALIL-2,3-DIMETOKSIFENIL)-BENZOFENON DARI SENYAWA METIL EUGENOL DAN UJI TEORITIKNYA SEBAGAI SENYAWA TABIR SURYA MENGGUNAKAN METODE DFT-B3LYP. Skripsi thesis, UIN SUNAN KALIJAGA YOGYAKARTA.

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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 ΔH 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.

Item Type: Thesis (Skripsi)
Additional Information: Dr. Susy Yunita Prabawati, M.Si
Uncontrolled Keywords: Methyl Eugenol, (5-allyl-2,3-dimethoxyphenyl)-benzophenone, DFT/B3LYP, Enthalpy Energy, UV Filter
Subjects: Kimia
Divisions: Fakultas Sains dan Teknologi > Kimia (S1)
Depositing User: Drs. Mochammad Tantowi, M.Si.
Date Deposited: 17 Nov 2021 13:49
Last Modified: 17 Nov 2021 13:49
URI: http://digilib.uin-suka.ac.id/id/eprint/46896

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