Structural and spectroscopic characterization of the products formed in aqueous solution of hydrazine and maleic acid

Abstract

• Structural and Spectroscopic studies were carried out using XRD and Spectroscopic techniques. • NBO and HOMO-LUMO energies were estimated. • DFT calculations were accomplished by using B3LYP with 6-311++G(d,p) basis set. • The intermolecular interaction has been evaluated by Hirshfeld surface analysis. The detailed investigation of the structural and spectroscopic characterization of the products formed in aqueous solution of hydrazine and maleic acid is studied in the current research. Single crystal X-ray diffraction inquiry concedes that obtained crystal hydrazinium fumarate ( 1 ) crystallises in the centrosymmetric space group P2 1 /c of the monoclinic system with four molecules per unit cell, whereas maleic hydrazide in the monolactim form ( 2 ) crystallises in the triclinic system with centrosymmetric space group and possess two molecules per unit cell. Further the structure of hydrazinium fumarate is optimized by using density functional theory with B3LYP/6-311++G(d,p) level. Structural and vibrational spectral analysis has been established by both experimental and theoretical method. B3LYP exchange correlational hybrid with 6-311++G (d, p) basis sets are used to assign all modes of vibration and analyse the structure of the molecule in terms of parameters like bond length, bond angle, and dihedral angle. The charge transfer between localised bonds and lone pairs is visualised via NBO analysis. The HOMO–LUMO mappings are presented, revealing the molecule's many charge transfer possibilities. The non-linear attribute of the molecule is described using the dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the molecule. The Crystal Explorer Ver. 3.1 tool is used to calculate Hirshfeld surface analyses, 2D fingerprint plots, and percentage contributions for several intermolecular interactions in the examined crystal hydrazinium fumarate (1).