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

• المؤلفون الرئيسيون: Zhuang, Ming Feng W., Quevada, Nikko P.
• التنسيق: text
• منشور في: Animo Repository 2009
• الموضوعات: Density functionals; Porphyrins; Chemistry
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/faculty_research/13134
• المؤسسة: 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...