Spectroscopic and theoretical study of the charge transfer interaction effect on the vibrational modes and nonlinear optical properties in l-asparaginium nitrate crystal

•A detailed interpretation of Infrared and Raman spectra of LAsnN were reported.•NBO analysis was carried out to demonstrate the stabilization of the compound.•Nonlinear optical properties of LAsnN were studied using DFT calculations.•HOMO–LUMO energy gap explains the charge transfer interactions in the molecule.

Single crystals of l-asparaginium nitrate (LAsnN) were grown by slow evaporation technique. To confirm the crystalline nature of the obtained compound, samples were the subject of an XRPD. The density functional theory (DFT) computations were carried out at B3LYP/6-31G (d) level to reach the optimized geometry, the vibrational spectra and the NLO properties. The excellent agreement between simulated and observed vibrational spectra led to a reliable vibrational assignment. To demonstrate the various charge transfer interactions that stabilize the compound and led to the high nonlinear optical activity, NBO analysis was performed. Also, owing to the hydrogen bond formation, a lowering in the HOMO-LUMO energy gap is noticed. Moreover, as a result of the charge transfer interactions, the symmetry of the nitrate ions was lost and some forbidden modes were excited.

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