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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Bibliographic Details
Main Authors: Zhuang, Ming Feng W., Quevada, Nikko P.
Format: text
Published: 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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