%0 Journal Article %T Synthesis, Structural Characterization and EF-QTAIM Study of a New Schiff Base Ligand, Pyridine 3-Carbaldehyde Thiosemicarbazone (as a Molecular Wire) %J Organic Chemistry Research %I Iranian Chemical Society %Z 2383-242X %A Safari, Reza %A Hanifehpour*, Younes %A Mirtamizdousta, babak %A Honarmanda, Ebrahim %D 2020 %\ 05/01/2020 %V 6 %N 2 %P 188-201 %! Synthesis, Structural Characterization and EF-QTAIM Study of a New Schiff Base Ligand, Pyridine 3-Carbaldehyde Thiosemicarbazone (as a Molecular Wire) %K crystal structure %K Schiff base ligand %K Thiosemicarbazone %K H-bonding %K QTAIM %R 10.22036/org.chem.2020.223422.1237 %X A new Schiff base ligand, pyridine 3-carbaldehye thiosemicarbazone (1), was synthesized and structurally characterized. Its synthesis involves a Schiffbase condensation of thiosemicarbazide and pyridine 3-carbaldehyde. The new compound was determined through elemental analyses, FT-IR spectroscopy, and single-crystal X-ray crystallography. Compound 1 has a monoclinic crystallographic system with a P21/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 3-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. %U https://www.orgchemres.org/article_114188_48ce2d925ae25eb10cb77914a70ac952.pdf