Anti-UV Activity and Electronic Transition Study of 1,3-Diphenyl-2-Propenone Using Semi-Empirical Method ZINDO/s

Abstract

Sunscreen is an active ingredient capable of absorbing, reflecting, or dissipating UV radiation at a wavelength of 290-400 nm. Sunscreen cream can absorb at least 85 % of sunlight at a wavelength of 290-320 nm [1]. Exposure to excessive sunlight can cause skin wrinkles, black spots, premature aging to cause skin cancer. Ultraviolet rays can be divided into UV-A with wavelengths of 320-400 nm and UV-B rays with wavelengths 280-320 nm and UV-C rays of 100-280 nm length [2]. UV-A rays have less energy than UV-B and UV-C, but have a greater light identity up to the surface of the earth, causing skin discolouration to reddish brown. UV-B rays have greater energy than UV-A but fewer light intensities reach the surface of the earth so that less effect on the body. While UV-C rays are the highest and most dangerous UV rays among other UV rays but will naturally be absorbed by the ozone layer in atmospheres [3]. One way that is done to overcome this is with the use of sunscreen cream. Sunscreen is a compound that can be used to protect the skin from sunburn, especially ultra violet (UV). To protect the skin from UV radiation, it is made cosmetic sunscreen that can absorb ultraviolet rays from sunlight effectively. Sunscreen material can be obtained synthetically or naturally. Synthetic sunscreen materials are often used in sunscreen preparations as physical and chemical absorber. For UV blockers physically commonly used TiO 2 and ZnO to block UVB/UVA [4]. The

Study of Electronic Transition of Complex Fe (III), Ni (II) and Zn (II)-1.10-Phenanthroline: Modelling and UV-Vis Spectra Analysis

“…The computational results, the electronic transition that appear in the ZINDO/s simulation for the Fe-Phen complex of 18 transition peaks indicate the transition types n to π* and π to π*. However, only 3 peaks in the Fe-Phen complex had a large oscillator strength value, which showed transient strength electron n to π* (Table 7) due to chromophore and auxochrome in the ligand (22).…”

“…Optimization of molecular geometries for Fe-Phen, Ni-Phen and Zn-Phen metal complexes using PM3 (Parameterized Model 3) with a gradient change limit of 0.01 kcal/Å.mol, with gradient boundaries comrade based on the Polak-Ribiere method in the Windows 8 based version of Hyperchem version 8.0.10. The results of the optimization of molecular geometry using the semi-empirical method of PM3 obtain molecular geometry with smaller and stable energy (22).…”

“…The peak with a large oscillator strength taken in the ZINDO/s simulation was expected to be measured at that wavelength by UV-Vis spectrophotometer experiments. Some small oscillator strength may not appear or be measured experimentally at these wavelengths (22,28). showed the greatest absorbance, ie 0.219 at the 325 nm wavelength for the Ni-Phen complex (Table 5).…”

Modeling of Anthocyanin Derivatives as Anti UV Agents

“…The bond energy and heat of formation are one part of the total energy of the molecule derived from anthocyanin. The lowest or near zero total energy and formation heat obtained from geometry optimization shows the stability of a molecule (20).…”