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This investigation comprises with the spectral, electronic and oligomeric scaffold modelling of 2-vinyl naphthalene (1[2VN]). The normal mode vibrational characteristic nature of the system has been studied using experimental FT-IR and FT-Raman spectra along with simulated vibrational compliments using B3LYP/6-31 + G(d,p). The FT-IR and FT-Raman spectrums have been recorded in the range of 4000-400 cm −1 and 4000-50 cm −1 respectively. The Potential energy distribution (PED) of 1[2VN] deepen the understanding on different modes of vibrations promoted by individual wavenumber. The experimental UV-Visible spectra was recorded within the region of 400-200 nm and correlated with calculated spectra by solvated TD-DFT B3LYP/6-31 + G(d,p) model. The calculated equilibrium structure has been compared with experimentally available structure and the chemical bonding nature was characterized using natural bond orbital (NBO) analysis. Thermodynamic properties such as heat capacities, entropies, enthalpies and their associations with temperature rise have been investigated. The frontier molecular orbital analysis (FMO), molecular electrostatic potential (MEP) and hyperpolarizability were investigated. In addition, the oligomer forms of 1[2VN] were constructed and around 19 scaffold candidates designed by substituting several donor acceptor moieties at different position to get a candidate with minimized the band gap. The geometry, FMO, MEP, NBO and selected NLO properties has been explored to identify the high efficient donor-pi-acceptor system.

A two-step cyclocondensation reaction has been carried out using 2-aminophenol with 2-chloroacetyl chloride to produce o-hydroxyphenyl chloroacetamide followed by treatment with KSCN in CH3COCH3 to produce the heterocyclic ligand 3-(2-hydroxyphenyl)-2-iminothiazolidin-4-one. The Zn2+ and Cd2+ complexes with a metal : ligands ratio of 1 : 4 were synthesized in ethanol using respective metal precursors with the title ligand. Antimicrobial activities of the ligand and its complexes were checked against some bacterial and fungal strains. The result evidenced better bioactive performance of the metal complex (though lower than the standard drug) than the free ligand against Escherichia coli, Staphylococcus aureus, and Salmonella typhi bacteria, as well as Fusarium oxysporum and Aspergillus niger fungal strains. Theoretical investigations on ligand and metal complexes help to infer the electronic structure behavior of them. Molecular geometry and bond order analysis provides detailed information on the nature of chemical structure and bonding. Molecular Electrostatic Potential (MEP) and atomic charge analysis claims evidence on charge distribution and electrophilic, nucleophilic reactive sites. Natural bond orbital analysis provides second-order perturbed stabilization interactions, orbital population, and their energies. Other theoretical properties such as hardness, softness, electron affinities, and ionization potential were derived and discussed in detail.

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