Density functional theory calculations on first-row transition metal porphyrins and their oxygen adducts

• Main Authors: Zhuang, Ming Feng W., Quevada, Nikko P.
• Format: text
• Published: Animo Repository 2009
• Subjects: Density functionals; Porphyrins; Chemistry
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/13134
• 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...