Molecular structure, spectroscopic investigation, frontier molecular orbital and global reactivity descriptors analysis of 2-(2-Nitrovinyl) thiophene for anti-corrosion and DSSC applications

Experimental and theoretical studies of 2-(2-Nitrovinyl) thiophene were conducted using density functional theory (DFT/B3LYP) at 6-311G basis sets to evaluate molecular geometry, vibrational analysis and electronic absorption spectra. The title compound became characterized through spectroscopic techniques by the usage of FTIR (400–4000 cm−1), FT-Raman (50–4000 cm−1), UV–Visible and NMR spectra both theoretically and experimentally. Several bond parameters, namely bond lengths, bond angles and dihedral angles, were evaluated. The observed HOMO and LUMO energy gaps affirm that the charge transfer happens inside the title compound. Molecular Electrostatic Potential Map, first hyperpolarizability and Fukui functions calculations had been additionally done with the same level of basis set. Several global reactivity descriptors were calculated, and correlation between them as well as the effectiveness of corrosion inhibition could be established. Molecular orbital computational analysis suggests the biologically active properties based on its global reactivity. A study has been conducted to examine the correlation among the structural and optoelectronic properties of the molecules by investigating how electron-donating and electron-withdrawing groups affect the geometry and electronic properties along with the photophysical properties of the molecules. These properties suggest that the title compound is an exquisite candidate for organic solar cells.