The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfona...The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfonamide(HPAEPMS)molecule.Theoretical calculations were performed by ab initio Density Functional Theory(DFT)method using 6-31G(d,p)basis set.The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution(PED).The results of the calculations were applied to simulated spectra of the title compound,which show excellent agreement.展开更多
The molecular structure of(1S,2R)-2-amino-1-phenylpropan^(-1)-ol(abbreviated as 2APPO)conformers have been studied in the gas phase.Natural Bond Orbital Analysis and Non Linear Optical properties of 2APPO have been pe...The molecular structure of(1S,2R)-2-amino-1-phenylpropan^(-1)-ol(abbreviated as 2APPO)conformers have been studied in the gas phase.Natural Bond Orbital Analysis and Non Linear Optical properties of 2APPO have been performed by DFT level of theory using B3LYP/6-311++G(d,p)basis set.The atomic charges,electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO)analysis,Natural Population Analysis(NPA) and Non Linear Optical(NLO)properties have been constructed at B3LYP/6-311++G(d,p)level to underst and the optical properties.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
The spectroscopic properties of the FT-IR and FT-Raman spectra of the 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)compound have been recorded in the region 4 000~400cm^(-1).The molecular structure,vibrational wav...The spectroscopic properties of the FT-IR and FT-Raman spectra of the 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)compound have been recorded in the region 4 000~400cm^(-1).The molecular structure,vibrational wavenumbers were calculated using DFT(B3LYP)method with 6-31G(d,p)and 6-311++G(d,p)basis sets.The Geometrical structure,vibrational frequencies,corresponding vibrational assignments of 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)have been investigated experimentally and theoretically using Gaussian03 software package.The detailed Molecular orbital calculation such as Natural Bond Orbitals(NBO),Natural Population Analysis(NPA)and Mulliken analysis of atomic charges is also calculated.展开更多
The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate(LAO)have been recorded and analyzed.The fundamental vibrational wave numbers intensities of vibrational bands and optirmized geometrical para...The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate(LAO)have been recorded and analyzed.The fundamental vibrational wave numbers intensities of vibrational bands and optirmized geometrical parameters of the compound were evaluated using DFT(B3LYP)method with 6-31+-G(d,p)basis set.Natural Bond Orbital(NBO)and Natural Population Analysis(NPA)analysis for the LAO compound was carried out.Mulliken population analyses on atomic charges were also calculated.展开更多
The Molecular Structure of 4-Amino-3-phenylbutanoic acid conformers have been studied in the gas phase. Natural Bond Orbital Analysis(NBO) and Mulliken analysis of atomic charges of 4-Amino-3-phenylbutanoic acid have ...The Molecular Structure of 4-Amino-3-phenylbutanoic acid conformers have been studied in the gas phase. Natural Bond Orbital Analysis(NBO) and Mulliken analysis of atomic charges of 4-Amino-3-phenylbutanoic acid have been performed by DFT level of theory using B3 LYP/6-311++G(d,p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO) analysis and Natural Population Analysis(NPA) have been constructed at B3 LYP/6-311++G(d,p) level.展开更多
文摘The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfonamide(HPAEPMS)molecule.Theoretical calculations were performed by ab initio Density Functional Theory(DFT)method using 6-31G(d,p)basis set.The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution(PED).The results of the calculations were applied to simulated spectra of the title compound,which show excellent agreement.
文摘The molecular structure of(1S,2R)-2-amino-1-phenylpropan^(-1)-ol(abbreviated as 2APPO)conformers have been studied in the gas phase.Natural Bond Orbital Analysis and Non Linear Optical properties of 2APPO have been performed by DFT level of theory using B3LYP/6-311++G(d,p)basis set.The atomic charges,electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO)analysis,Natural Population Analysis(NPA) and Non Linear Optical(NLO)properties have been constructed at B3LYP/6-311++G(d,p)level to underst and the optical properties.
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.
文摘The spectroscopic properties of the FT-IR and FT-Raman spectra of the 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)compound have been recorded in the region 4 000~400cm^(-1).The molecular structure,vibrational wavenumbers were calculated using DFT(B3LYP)method with 6-31G(d,p)and 6-311++G(d,p)basis sets.The Geometrical structure,vibrational frequencies,corresponding vibrational assignments of 2-[(2,3-dimethylphenyl)amino]benzoic acid(DMPABA)have been investigated experimentally and theoretically using Gaussian03 software package.The detailed Molecular orbital calculation such as Natural Bond Orbitals(NBO),Natural Population Analysis(NPA)and Mulliken analysis of atomic charges is also calculated.
文摘The Fourier Transform Infrared and Raman spectra of the L-Alaninium oxalate(LAO)have been recorded and analyzed.The fundamental vibrational wave numbers intensities of vibrational bands and optirmized geometrical parameters of the compound were evaluated using DFT(B3LYP)method with 6-31+-G(d,p)basis set.Natural Bond Orbital(NBO)and Natural Population Analysis(NPA)analysis for the LAO compound was carried out.Mulliken population analyses on atomic charges were also calculated.
文摘The Molecular Structure of 4-Amino-3-phenylbutanoic acid conformers have been studied in the gas phase. Natural Bond Orbital Analysis(NBO) and Mulliken analysis of atomic charges of 4-Amino-3-phenylbutanoic acid have been performed by DFT level of theory using B3 LYP/6-311++G(d,p) basis set. The atomic charges, electronic exchange interaction and charge delocalization of the molecule have been performed by Natural Bond Orbital(NBO) analysis and Natural Population Analysis(NPA) have been constructed at B3 LYP/6-311++G(d,p) level.
