Abstract
In the present work, co-crystals synthesis of pyrimethamine with 3,4,5-trihydroxybenzoic acid (Gallic acid), its single crystal analysis, spectroscopic data, and computational studies have been accomplished. The single crystal analysis shows that there are CH⋯O, NH⋯N, NH⋯Cl and OH⋯O types hydrogen bonding interactions responsible to stabilizes these chemical structural designs in the form of 3-dimensional (3-D) network. Additional stabilization of this 3-D set-up is attributed by the π-π and CH … π interactions. Furthermore, the computational study was carried out for comparative purpose. Natural bond orbitals (NBOs), frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) surfaces and FT-IR analysis were performed using DFT/B3LYP/6-311 + G(d,p) level. While, the UV–Vis analysis of DETM was done by using TD-DFT/B3LYP/6-311 + G(d,p) level of theory. NBO study shows non-covalent interactions (NCIs) which are in good agreement with experimental SC-XRD findings. Calculated FT-IR bands are also found to be in good agreement with experimental FT-IR findings. FMOs and UV–Vis results allowed us to explain the vertical transitions and to interpret the nonlinear optical (NLO) properties. Chemical reactivity of DETM was indicated through the color scheme of plotting MEP surfaces. The NLO properties of DETM have been compared to the standard molecule urea.
Published Version
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