فهرست مقالات Mulliken charges

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  1 - Effect of Solvent polarities on the molecular properties of 2-(2-nitrovinyl) furan
  Moriam Adeoye KAZEEM ALABI Ibahim Abdulsalaami
  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 The چکیده کامل

  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. پرونده مقاله