Abstract

D. Prabha¹, D. Harish¹, B. Babu² and  V. Sathya Narayana Moorthi^1*

DOI : http://dx.doi.org/10.13005/ojc/320420

Single crystals of 2-amino 5-methyl pyridinium salicylate (2A5MPSA) were grown by slow evaporation of a solvent ethanol (1:1) containing equimolar quantities of 2-amino 5-methyl pyridine and salicylic acid. Powder XRD study reveals the crystalline nature of the grown sample. FTIR study was carried out to identify the functional groups present in 2A5MPSA. Thermal behavior and stability of 2A5MPSA were investigated by thermogravimetric (TG) and differential thermal analysis (DTA). Transparency of the title crystal in UV-Vis-NIR region was analyzed. Study the electronic properties of 2A5MPSA using the B3LYP functional with 6-311G basis set. Mulliken's charges have been obtained using the DFT calculation method. The first order hyperpolarizability and the HOMO-LUMO energies, hardness, softness and ionization potential have been calculated.

Crystal growth; Characterization; Density functional calculations; NLO calculations; HOMO-LUMO; Natural bond orbitals

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