DFT calculation and infrared spectroscopic studies on free-base porphine and meso-substituted porphyrin

• Main Authors: Arellano, Ian Harvey J., Padama, Allan Abraham, Villagracia, Al Rey, Pobre, Romeric F.
• Format: text
• Published: Animo Repository 2010
• Subjects: Density functionals; Two-dimensional electronic-vibrational spectroscopy; Atomic, Molecular and Optical Physics; Physical Sciences and Mathematics; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12304
• Institution: De La Salle University

Density functional theory (DFT) calculations have been extensively used to study the structures as well as the electronic and vibrational spectra of various compounds. Porphine and its derivatives are biologically and technologically important class of compounds which present interesting signatures...