Vibrational spectroscopic and structural investigations on fullerene: A DFT approach (original) (raw)

Abstract

Highlights  • Conformational analysis was carried out for the monomer and dimer forms of Gly-Tyr dipeptide. o The observed vibrational frequencies were assigned and compared with the calculated frequencies.  • The effects of intermolecular hydrogen bonding on the geometry and the wavenumbers were determined. o HOMO-LUMO energies revealed occurrence of charge transfer within the molecule.

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