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

Authors

R. R. Rabe
Romeric F. Pobre, De La Salle University, Manila
R. V. Quiroga, De La Salle University, Manila

College

College of Science

Department/Unit

Physics

Document Type

Archival Material/Manuscript

Publication Date

2006

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 messo- positions. Results show that adding halogens (Fluorine, Chlorine, and Bromine) to the subsequent messo- 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.

html

Recommended Citation

Rabe, R. R., Pobre, R. F., & Quiroga, R. V. (2006). Geometry optimization of messo- polyhalogenated (F,Cl, and Br) iron (II) porphyrin using density functional theory. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/12381

Disciplines

Biological and Chemical Physics | Physical Sciences and Mathematics | Physics

Keywords

Density functionals; Functional analysis; Molecular structure

Upload File

wf_no