Quantum chemical calculation (RDG) of molecular structural evaluation, Hirshfeld, DSSC and docking studies of 4-nitrophenylacetic acid

Add time:08/02/2019    Source:sciencedirect.com

4-Nitrophenylacetic acid (NPA) was recorded and analyzed using FT-IR and FT-Raman spectra. The theoretical vibrational frequencies were carried out with the help of quantum chemical calculations. The electron density based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or the reactivity site in the NPA. Natural bond orbital analysis of first and second hyperpolarizability and frontier molecular orbital are also reported. The molecular electrostatic potential map was used to detect the possible electrophilic and nucleophilic sites in the molecule. The various intermolecular interactions and their importance were explained using the Hirshfeld surface analysis. The reduced density gradient of the title molecule was investigated by the interaction of molecule. Molecular docking studies were also described.

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