Directional growth, physicochemical and quantum chemical investigations on pyridinium 2-carboxylate: 4-nitrophenol (P2C4N) single crystal for nonlinear optical (NLO) applications

Abstract

An organic nonlinear optical (NLO) single crystal of pyridinium 2-carboxylate: 4-nitrophenol (P2C4N) was grown by the Sankaranarayanan-Ramasamy (SR) method using the (1 1 −1) plane.

Crystal Structure, Hirshfeld Surface, Optical, Thermal, NLO, and DFT Analyses of 5‐Methyl‐1H‐Imidazole‐3‐Ium‐4‐ Carboxybutanoate crystal

“…When calculating the Root-Mean-Square Deviation (RMSD), the theoretical values (Xi) and experimental values (Yi) are frequently used. The RMSD can be represented as the square of the difference (Xi -Yi) 2 , which provides an understanding of the distance between Xi and Yi. [22,23] The RMSD relation is given by the following equation:…”

“…A strong intramolecular charge transfer (ICT) leads to NLO properties in organic compounds, which occur due to the transfer of electrons from donor to acceptor through 𝜋-bridges. [1][2][3][4] Density Functional Theory (DFT) calculations are an effective way of predicting properties of structures, such as non-covalent interactions, electronic properties, chemical reactivity, and stability of a molecule. [5,6] DFT approach is used to analyze the bond length, bond angles, FMOs, global reactivity descriptors (GRDs), NBOs, molecular electrostatic potentials (MEP), molecular dipole moment, and linear and non-linear polarization for a different type of crystalline, noncrystalline compounds, including organic co-crystals.…”