This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO EHOMO) and associated global properties, chemical potential (ƙ), global hardness (η), ionization energy (IE), Electron affinity (EA), dipole moment (μ), polarizability (α) and electronic charges. NVF was sparingly soluble in water, very soluble and more active in polar organic solvent than non-polar solvents. The solvent polarities do not change the structural parameters of NVF widely, but have significant changes on the electron density re-distribution. The highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) of the molecule showed π-characters, an indication of intermolecular charge transfer characteristics for the excitation of electrons in NVF. The change in the dipole moment associated with low energy gaps for NVF in the polar solvent showed that NVF has strong activity in the solvents. The theoretical data obtained in this study are in good agreement with the earlier reported experimental data. Manuscript profile

The synthesis and characterization of 1, 3-bis [(furan-2-yl) methylene] urea (BFMU) and 1, 3-bis [furan-2-yl) methylene] thiourea (BFMT) have been reported by our research team. The effects of solvents polarity on their electronic transition energies (HOMO-LUMO) and associated qualitative structure activity relationship parameters (i.e. log P, ionization energies and global hardness) were investigated in this study. The lower HOMO-LUMO energy gap values of BFMT (3.42 - 3.76 eV) in the solvents of choice (water, ethanol, toluene and dimethylsulphoxide) is an indication of higher distribution of charges and probability of higher activities of BFMT relative to BFMU with energy gap in the range: 4.27 - 4.54 eV. From the frontier molecular orbital study of BFMU, the HOMO centers over the entire molecule. However, the π- electrons of the LUMO are also over the entire molecule except one of the furan rings. Similar trends was observed for the HOMO of BFMT with electron delocalization excluding one of the furan ring, while the LUMO π- electrons system are more localized on the C=N, C=O and C-S bonds than the furan rings. These attest to the charge transfer (CT) characteristic properties of the compounds in the studied solvents. The logPoctanol/water values for the studied compounds which are less than 3, pointed to their usefulness in industrial development especially for agrochemical products. Manuscript profile