Molecular and Electronic Structure of Some Symmetrically meso-Substituted Hg(II)-Porphyrin Complexes

Abstract

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.

Pentafuhalol-B, a Phlorotannin from Brown Algae, Strongly Inhibits the PLK-1 Overexpression in Cancer Cells as Revealed by Computational Analysis

“…The DOS spectra worked on Gaussian curves, consisting of molecular orbital information (Figure 3). The DOS expostulated the projection of molecular orbitals in the molecules that demonstrated the occupied (red line) and unoccupied (green line) orbitals [25,26].…”

Study of Substituent Effect on Properties of Platinum(II) Porphyrin Semiconductor Using Density Functional Theory

“…Structures, properties and applications of metalloporphyrin complexes have been extensively studied both experimentally [2][3][4][5][6] and theoretically [7][8][9][10][11][12][13]. Metalloporphyrin has various structures starting from planar to concave depending on the central ions and substituent group due to the distortion effects [3].…”

“…Metalloporphyrin has various structures starting from planar to concave depending on the central ions and substituent group due to the distortion effects [3]. The semiconducting properties of metalloporphyrin show that the small energy gap and the high electron density above the Fermi level can be used as the sensitizer on the dye-sensitized solar cell [4][5][6][7][8][9][10]. Metalloporphyrin complexes' electronic properties can be modified by changing the central ion and adding substituent group that can affect their electronic band gap and electronic absorption spectra [5][6]10].…”