Geometry optimization of meso-polyhalogenated (F, Cl, and Br) iron (II) porphyrin using density functional theory

Authors

Rabin R. Rabe ⋅ PH Headquarters Philippine Air Force, Col. Jesus Villamor Air Base, Pasay City
Romeric F. Pobre ⋅ PH Physics Department, De La Salle University, Manila
Reuben V. Quiroga ⋅ PH Physics Department, De La Salle University, Manila
Ming Feng Zhuang ⋅ PH Chemistry Department, De La Salle University, Manila
Nikko P. Quevada ⋅ PH Chemistry Department, De La Salle University, Manila

Abstract

We performed ab-initio calculations on the geometry optimization of polyhalogenated iron (II) porphyrin using Density Functional Theory. Fluorine, chlorine and bromine were considered as substituents halogen of the iron porphyrin at the meso- positions. Results show that adding halogens (fluorine, chlorine, and bromine) to the subsequent meso- positions of iron porphyrin can reduce the total energy which characterized a more stable structure. However, our calculations have shown that switching the position (opposite and adjacent) of the halogens does not show significant change in the total energy.

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Issue

2006: Proceedings of the 24th Samahang Pisika ng Pilipinas National Physics Congress

Article ID

SPP-2006-3B-04

Section

Materials Science

Published

2006-10-25

How to Cite

[1]

RR Rabe, RF Pobre, RV Quiroga, MF Zhuang, and NP Quevada, Geometry optimization of meso-polyhalogenated (F, Cl, and Br) iron (II) porphyrin using density functional theory, Proceedings of the Samahang Pisika ng Pilipinas 24, SPP-2006-3B-04 (2006). URL: https://proceedings.spp-online.org/article/view/SPP-2006-3B-04.