Structure, electronic, optical and thermodynamic behavior on the polymerization of PMMA: A DFT investigation.

A density functional theory based scrutiny is implemented on the structure, electronic, optical and thermodynamic properties of the Poly (Methyl MethAcrylate) polymers (PMMA or nMMA; n = 1-5). The quantum chemical descriptors, e.g.

Optical activity of Co-porphyrin in the light of IR and Raman spectroscopy: A critical DFT investigation.

A critical investigation on the structure, electronic properties and optical activities of a series of transition metal doped porphyrins (TMP; TM=Fe, Co, Ni) in the light of infrared and Raman spectroscopy is performed, under density functional formalism. The structure and electronic properties are studied in terms of ionization potential, electron affinity, chemical hardness (η), binding energies of the transition metals (BE) etc. The origin of the optical activities, especially the visibly active cobalt porphyrin is addressed through critical study on their infrared and Raman spectra.