A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Puwere chosen as the central metal to see the effect of the elements on the nature of the group and the same period and reviewed the effect of substituent groups pull and push the electrons to the electronic properties of complex metalloporphyrin. The DFT/B3LYP/LANL2DZ and TD-DFT calculation were used to generate the optimized structure of, electronic and photophysical properties. The parameter is an Eg complex compound, DOS, and electronic absorption spectra. The calculations showed electron donating complexes tend to be better as a semiconductor because it lowers Eg complex compounds metalloporphyrin, NH2 group gave the smallest Eg compared to other groups.
Study of substituent effect on properties of platinum(II) porphyrin had been performed using DFT method. The aim of the study is to investigate the effect of substituent group on the electronic and optical properties of the platinum(II) porphyrin. Geometry optimization was conducted using DFT/B3LYP/LANL2DZ to obtain molecular structure, electronic structure and energy profile. Band gap energy (Eg), the density of states (DOS), and UV-visible spectra are the semiconductor parameters to study. Computational results show that platinum(II) porphyrin and substituted platinum(II) porphyrin have properties of semiconductor based on Eg value, DOS, and UV-visible spectra. The results show that Mulliken partial charges of electron withdrawing substituents are higher than the electron donating substituents (CH3, OH, and NH2). Eg values of the complexes with respect to the substituents follow this order: NH2 < OH < NO2 < COOH < I < CH3 < Br < F < H, for DOSHOMO values, the order is CH3 < NO2 < I < OH < F < NH2 < COOH < Br < H and the maximum wavelength (λmax) for UV-visible adsorption spectra follows this order: NH2 > OH > COOH > NO2 > I > Br > CH3 > F > H. Molecules with smaller Eg and DOSHOMO values and higher λmax are considered as the most appropriate semiconductor materials. Our results show that Pt(II)P-NH2 has the smallest Eg and the highest λmax among other substituted platinum(II) porphyrin molecules. Therefore, Pt(II)P-NH2 are the most suitable semiconductor material based on the aforementioned criteria.
INTRODUCTIONPorphyrin and its derivatives are known for their role in organism as part of enzymes, vitamins and even red blood cells. On the other side, porphyrin and its derivatives were also known for their unique photoreactivity [1,2] and narrow band gap for semiconductor applications. Some of porphyrin derivatives in the form of metalloporphyrin complexes has been proven to have the properties of a semiconductor materials such as Pt(II)-porphyrin, Fe(II)-porphyrin, Mg(II)-porphyrin and zinc group-porphyrin complexes [3][4][5][6][7][8].Metalloporphyrin complexes performance as semiconducting materials is determined by the central ion of the complexes and the functional group that is substituted on the porphyrin ring [5,9]. We have previously discussed how those factors help us to design a better metalloporphyrin semiconductor by looking into the electronic structures of some meso-substituted M(II)-porphyrin (M = Pt, Cd, Hg) [9]. In this paper we will further discussed the both electronic and molecular structure and properties of some meso-substituted Hg(II)-porphyrin. A theoretical study on the effect of substituent group on the molecular and electronic structure of some meso-substituted Hg(II)-porphyrin complexes using DFT-B3LYP/LanL2DZ method had been performed. The calculation result showed that the molecular structure of the complexes and density of states abundance of virtual orbital is independent of the substituent group effect. The band gap energy and density of states abundance of occupied orbital however is decrease for the complexes with electron donating group.
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