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Thiosemicarbazone ligands are important
Schiff bases and their utility has been studied since a long time.
This paper presents the evaluation of molecular structure and
properties of 2-(4-oxopentan-2-ylidene) hydrazinecarbothioamide (acetylacetone
thiosemicarbazone) ligand using the density functional theory (DFT)
calculations. B3LYP data set was used for the DFT based evaluation.
Primary hyperconjugative interactions were the donation of electron
pair from a lone pair orbital LP(1) N15→σ*S12-C14,
LP(1)N15→π*N17-C18, and LP(2)O21→σ*C20-C22 leading to the
stabilization of the ligand molecule with the energy of 63.91,
28.16, and 22.74 kcal/mol, respectively. The molecular electrostatic
potential (MEP) analysis showed that hydrogen atoms act as
nucleophilic centers and oxygen (O21) and sulfur (S12) atoms act as
the electrophilic centers of ligand, respectively. The non-linear
optical (NLO) evaluation showed that the βo value calculated for
ligand is 0.436 × 10−30 e.s.u. which was better than the βo value of
urea, that is, 0.1947 × 10−30 e.s.u. which is a standard NLO
material. Therefore, the ligand molecule might be used as NLO
material in future. |
