Density functional theory calculations involving various transition metal porphyrin complexes and their oxygen adducts

• Main Author: Quevada, Nikko P.
• Format: text
• Published: Animo Repository 2009
• Subjects: Density functionals; Porphyrins; Chemistry
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/13138
• Institution: De La Salle University

We conducted a theoretical investigation of the geometric, vibrational, and electronic structures of seven transition metal porphyrins and their oxygen adducts using Density Functional Theory (DFT). The values of various geometric parameters that we calculated agree reasonably well with the experime...