The compound(4-chlorophenyl)-N-(4-methylphenyl)nitrone(4CPNMPN)has been selected as one of the new nitrone derivative for our study.The molecular structure of the compound was investigated based on frontier orbital an...The compound(4-chlorophenyl)-N-(4-methylphenyl)nitrone(4CPNMPN)has been selected as one of the new nitrone derivative for our study.The molecular structure of the compound was investigated based on frontier orbital analysis and natural bond orbital(NBO)theory.The present work also focuses on the inhibition efficiency of the compound.It is an attempt to find the correlation between the molecular structure of the compound and possible behaviour like corrosion inhibitors.The NBO analysis and the values of electric dipole moment(μ)of the investigated molecule were computed using DFT calculations.The molecule orbital contributions were studied by using the total(TDOS)density of states.The strong evidences that the compound can be used as an efficient nonlinear optical(NLO)of 4CPNMPN were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.展开更多
The Fourier Transform Infrared(FTIR)and Fourier transform Raman(FT-Raman)spectra of 1,3-Diphenyl Propenone were recorded in the regions 4000~400 and 4000~100 cm^-1,respectively,in the solid phase.Molecular electronic ...The Fourier Transform Infrared(FTIR)and Fourier transform Raman(FT-Raman)spectra of 1,3-Diphenyl Propenone were recorded in the regions 4000~400 and 4000~100 cm^-1,respectively,in the solid phase.Molecular electronic energy,geometrical structure,harmonic vibrational spectra was computed at the DFT/6-31G(d,p)and three parameter hybrid functional Lee-Yang-Parr/6-31G(d,p)levels of theory.The vibrational studies were interpreted in terms of potential energy distribution(PED).The results were compared with experimental values with the help of scaling procedures.Most of the modes have wave numbers in the expected range and are in good agreement with computed values and also the molecular properties of Mulliken population analysis have been calculated.Besides,thermodynamic properties were performed.展开更多
文摘The compound(4-chlorophenyl)-N-(4-methylphenyl)nitrone(4CPNMPN)has been selected as one of the new nitrone derivative for our study.The molecular structure of the compound was investigated based on frontier orbital analysis and natural bond orbital(NBO)theory.The present work also focuses on the inhibition efficiency of the compound.It is an attempt to find the correlation between the molecular structure of the compound and possible behaviour like corrosion inhibitors.The NBO analysis and the values of electric dipole moment(μ)of the investigated molecule were computed using DFT calculations.The molecule orbital contributions were studied by using the total(TDOS)density of states.The strong evidences that the compound can be used as an efficient nonlinear optical(NLO)of 4CPNMPN were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.
文摘The Fourier Transform Infrared(FTIR)and Fourier transform Raman(FT-Raman)spectra of 1,3-Diphenyl Propenone were recorded in the regions 4000~400 and 4000~100 cm^-1,respectively,in the solid phase.Molecular electronic energy,geometrical structure,harmonic vibrational spectra was computed at the DFT/6-31G(d,p)and three parameter hybrid functional Lee-Yang-Parr/6-31G(d,p)levels of theory.The vibrational studies were interpreted in terms of potential energy distribution(PED).The results were compared with experimental values with the help of scaling procedures.Most of the modes have wave numbers in the expected range and are in good agreement with computed values and also the molecular properties of Mulliken population analysis have been calculated.Besides,thermodynamic properties were performed.
