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

• Main Authors: Rabe, R. R., Pobre, Romeric F., Quiroga, R. V.
• 格式: text
• 出版: Animo Repository 2006
• 主題: Density functionals; Functional analysis; Molecular structure; Biological and Chemical Physics; Physical Sciences and Mathematics; Physics
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/12381
• 機構: De La Salle University

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,...