Density functional theory calculations on first-row transition metal porphyrins and their oxygen adducts
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...
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Main Authors: | Zhuang, Ming Feng W., Quevada, Nikko P. |
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Format: | text |
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Animo Repository
2009
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Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/13134 |
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Institution: | De La Salle University |
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