Quantum Chemical Vibrational Study, FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone  

作　　者：Revathi Haldorai M.Thirumalaikumar S.Sampathkrishnan C.Charanya N.Balamurugan 

机构地区：[1]Department of Chemistry,Karpagam Academy of Higher Education,Eachanari,Coimbatore641021,Tamil Nadu,India [2]Department of Applied Chemistry,Sri Venkateswara College of Engineering,Sriperumbudur602105,Tamil Nadu,India [3]Department of Applied Physics,Sri Venkateswara College of Engineering,Sriperumbudur602105,Tamil Nadu,India [4]Research Scholar,Department of Applied Physics,Sri Venkateshwara College of Engineering,Sriperumbudur 602105,Tamilnadu,India [5]Department of Physics,Dhanalakshmi College of Engineering,Tambaram,Chennai,Tamilnadu,India

出　　处：《光谱学与光谱分析》2019年第12期3932-3939,共8页Spectroscopy and Spectral Analysis

摘　　要：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.The Fourier Transform Infrared（FTIR） and Fourier transform Raman（FT-Raman） spectra of 1,3-Diphenyl Propenone were recorded in the regions 4 000～400 and 4 000～100 cm-1, respectively, in the solid phase. Molecular electronic energy, geometrical structure, harmonic vibrational spectra was computed at the DFT/6-31 G（d,p） and three parameter hybrid functional Lee-Yang-Parr/6-31 G（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.

关 键 词：FTIR FT-RAMAN VIBRATIONAL SPECTRA PED 

分 类 号：O433[机械工程—光学工程]