Weak and strong hydrogen bonds conducting the supramolecular framework of 1-butyl-3-(1-naphthoyl)thiourea: crystal structure,vibrational studies,DFT methods,Pixel energies and Hirshfeld surface analysis

A detailed structural and spectroscopic study of a new thiourea derivative 1-butyl-3-(1-naphthoyl)thiourea (1) is presented with the assistance of theoretical calculations. The X-ray diffraction structure analysis reveals a planar carbonylthiourea group, favoured by intra-molecular NH···O bond. The compound is arranged in the lattice as NH···O and NH···S bonded polymeric ribbons, that extend along the crystal b-axis. Molecular pairs involving N–H···S hydrogen bonds are a dominant contribution to packing stabilisation coming from coulombic component. Hirshfeld surfaces and two-dimensional-fingerprint plots show different intermolecular contacts and its relative contributions to total surface in each compound. The AIM approach shows the nature and strength of the strong and weak intramolecular interactions and the solvent effect, while NBO analysis reveals that the sulphur atom is responsible for the higher hyperconjugative stabilising energy.     

Crystal Structure and IR-Spectrum of Lithium Citrate Monohydrate,Li(C6H7O7) · H2O

The crystal structure of Li(C₆H₇O₇) · H₂O has been determined by single-crystal X-ray diffractometry. It crystallizes in the triclinic space group P 1 with Z = 2. The structure was solved by direct and Fourier methods and refined to R1 = 0.031. Some comparisons with related structures are made. The infrared spectrum of the salt was recorded and briefly discussed.