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

• المؤلفون الرئيسيون: Rabe, R. R., Pobre, Romeric F., Quiroga, R. V.
• التنسيق: text
• منشور في: Animo Repository 2006
• الموضوعات: Density functionals; Functional analysis; Molecular structure; Biological and Chemical Physics; Physical Sciences and Mathematics; Physics
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/faculty_research/12381

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,...