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

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

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,...

Full description

Saved in:
Bibliographic Details
Main Authors: Rabe, R. R., Pobre, Romeric F., Quiroga, R. V.
Format: text
Published: Animo Repository 2006
Subjects:
Density functionals
Functional analysis
Molecular structure
Biological and Chemical Physics
Physical Sciences and Mathematics
Physics
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/12381
Tags: Add Tag
No Tags, Be the first to tag this record!
Institution: De La Salle University
Description
Summary: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.

Similar Items