Synthesis, Structural Characterization and EF-QTAIM Study of a New Schiff Base Ligand, Pyridine ۳-Carbaldehyde Thiosemicarbazone (as a Molecular Wire)

A new Schiff base ligand, pyridine ۳-carbaldehye thiosemicarbazone (۱), was synthesized and structurally characterized. Its synthesis involves a Schiffbase condensation of thiosemicarbazide and pyridine ۳-carbaldehyde. The new compound was determined through elemental analyses, FT-IR spectroscopy, and single-crystal X-ray crystallography. Compound ۱ has a monoclinic crystallographic system with a P۲۱/n space group. It can be introduced as a tridentate NNS donor ligand for the synthesis of several complexes with new structures. With several H-bonding, the structure showed the three-dimensional structures.Inaddition, the electronic properties of pyridine ۳-carbaldehyde thiosemicarbazone are studied, in atomic-scale,using density functional theory (DFT) at and quantum theory of atoms in molecules (QTAIM). Also, the external electric field (EF) effects on electronic/vibrationalpropertiescharacteristics of this molecular system (as molecular wire) are studied, using QTAIM, at theatomic scale (EF-QTAIM).Moreover, analysis of the current-voltage (I-V) curve results showed that this molecule can be used as a stable molecular wire.

Keywords:

crystal structure , Schiff base ligand , Thiosemicarbazone , H-bonding , QTAIM