An experimental and computational exploration on noncovalent interactions, spectroscopic and nonlinear optical properties of novel creatininium cyanoacetate single crystal

Abstract

A novel creatininium cyanoacetate (CCA) single crystal is synthesized by the slow evaporation technique and characterized by various experimental techniques such as FT-IR, FT-Raman and UV–visible spectral methods. Similar techniques are also investigated by the computational methods using Gaussian 09 software. The structural parameters, natural bond orbital (NBO), frontier molecular orbital (FMO), molecular electrostatic potential (MEP) and nonlinear optical (NLO) investigations are performed utilizing the DFT method with B3LYP/6-311G(d,p) basis set. The polarizable continuum model (PCM) has been used to identify the effect of various solvents (DMSO, ethanol, methanol, water) on the energy gap, excitation and NLO properties of CCA molecule. Fukui analysis is performed to identify the sites prone to nucleophilic and electrophilic attacks. Different topological methods including electron localization function (ELF), localized orbital locator (LOL), independent gradient model (IGM) and interaction region indicator (IRI) has been performed to quantify the noncovalent interaction and to analyse the weak interaction region. The UV–visible analysis indicates that the CCA crystal was optically transparent and has lower cut-off wavelength. The hole-electron analysis is performed to identify the characteristics of six excitations. The third-order NLO activity of the CCA compound is performed using the Z-scan technique and is compared with some related NLO materials. The substantial NLO response suggests that the CCA molecule can be significant for its utilization in advanced NLO applications.