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

Hafiz Aji Aziz; Grisani Ambar Santoso; Fadjar Mulya; Harno Dwi Pranowo

doi:10.14233/ajchem.2017.20705

Issue

Vol. 29 No. 10 (2017): Vol 29 Issue 10

Issue Published : August 31, 2017

This work is licensed under a Creative Commons Attribution 4.0 International License.

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

https://doi.org/10.14233/ajchem.2017.20705

Hafiz Aji Aziz

Department of Chemistry, Faculty of Mathematic and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

Grisani Ambar Santoso

Department of Chemistry, Faculty of Mathematic and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

Fadjar Mulya

Department of Chemistry, Faculty of Mathematic and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

Harno Dwi Pranowo

Department of Chemistry, Faculty of Mathematic and Natural Sciences, Universitas Gadjah Mada, Yogyakarta 55281, Indonesia

Corresponding Author(s) : Harno Dwi Pranowo

harnodp@ugm.ac.id

Asian Journal of Chemistry, Vol. 29 No. 10 (2017): Vol 29 Issue 10
Article Published : August 31, 2017

Abstract

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.

Keywords

Mercury(II) Porphyrin Hg(II)-porphyrin Molecular structure Semiconductor

Aziz, H. A., Santoso, G. A., Mulya, F., & Pranowo, H. D. (2017). Molecular and Electronic Structure of Some Symmetrically meso-Substituted Hg(II)-Porphyrin Complexes. Asian Journal of Chemistry, 29(10), 2224–2226. https://doi.org/10.14233/ajchem.2017.20705

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References

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References

A.O. Adeyemo and M. Krishnamurthy, Inorg. Chim. Acta, 83, L41 (1984); https://doi.org/10.1016/S0020-1693(00)82504-9.

O. Horvath, Z. Valicsek, G. Harrach, G. Lendvay and M.A. Fodor, Coord. Chem. Rev., 256, 1531 (2012); https://doi.org/10.1016/j.ccr.2012.02.011.

C.O. Paul-Roth, S. Drouet, A. Merhi, J.A.G. Williams, L.F. Gildea, C. Pearson and M.C. Petty, Tetrahedron, 69, 9625 (2013); https://doi.org/10.1016/j.tet.2013.09.034.

E. Kuznetsov, Chem. Phys., 469-470, 38 (2016); https://doi.org/10.1016/j.chemphys.2016.02.010.

S. Shalabi, M.A. Assem, K.A. Soliman, A.M. El Mahdy and H.O. Taha, Mater. Sci. Semicond. Process., 26, 119 (2014); https://doi.org/10.1016/j.mssp.2014.04.001.

P. Ekanayake, M.R.R. Kooh, N.T.R.N. Kumara, A. Lim, M.I. Petra, N.Y. Voo and C.M. Lim, Chem. Phys. Lett., 585, 121 (2013); https://doi.org/10.1016/j.cplett.2013.08.094.

J. Wang, W. Zhang and S. Wu, J. Chem. Soc. Pak., 30, 256 (2008).

J. Barbee and A.E. Kuznetsov, Comput. Theor. Chem., 981, 73 (2012); https://doi.org/10.1016/j.comptc.2011.11.049.

F. Mulya, G.A. Santoso, H.A. Aziz and H.D. Pranowo, AIP Conf. Proc., 1755, 080006 (2016); https://doi.org/10.1063/1.4958514.

M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman and D.J. Fox, Gaussian 09, Revision 2A, Gaussian, Inc., Wallingford CT (2016).

N.M. O’boyle, A.L. Tenderholt and K.M. Langner, J. Comput. Chem., 29, 839 (2008); https://doi.org/10.1002/jcc.20823.

P. Hohenberg and W. Kohn, Phys. Rev., 136(3B), B864 (1964); https://doi.org/10.1103/PhysRev.136.B864.

W. Kohn and L.J. Sham, Phys. Rev., 72, 650 (1965).

A.D. Becke, Phys. Rev. A, 38, 3098 (1988); https://doi.org/10.1103/PhysRevA.38.3098.

W. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988); https://doi.org/10.1103/PhysRevB.37.785.

M.C. Wang, L.S. Sue, B.C. Liau, B.T. Ko, S. Elango and J.-H. Chen, Inorg. Chem., 40, 6064 (2001); https://doi.org/10.1021/ic010275v.

Issue

Vol. 29 No. 10 (2017): Vol 29 Issue 10

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

Corresponding Author(s) : Harno Dwi Pranowo

Abstract

Keywords

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