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

• 主要作者: Quevada, Nikko P.
• 格式: text
• 出版: Animo Repository 2009
• 主題: Density functionals; Porphyrins; Chemistry
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/13138

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...