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 Revathi Haldorai;M.Thirumalaikumar;S.Sampathkrishnan;C.Charanya;N.Balamurugan

作者机构：Department of ChemistryKarpagam Academy of Higher EducationEachanariCoimbatore641021Tamil NaduIndia Department of Applied ChemistrySri Venkateswara College of EngineeringSriperumbudur602105Tamil NaduIndia Department of Applied PhysicsSri Venkateswara College of EngineeringSriperumbudur602105Tamil NaduIndia Research ScholarDepartment of Applied PhysicsSri Venkateshwara College of EngineeringSriperumbudur 602105TamilnaduIndia Department of PhysicsDhanalakshmi College of EngineeringTambaramChennaiTamilnaduIndia 

出 版 物：《光谱学与光谱分析》 (Spectroscopy and Spectral Analysis)

年 卷 期：2019年第39卷第12期

页      面：3932-3939页

核心收录：

学科分类：07[理学] 070302[理学-分析化学] 0703[理学-化学] 

主　　题：FTIR FT-Raman Vibrational spectra PED 

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 *** 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 *** vibrational studies were interpreted in terms of potential energy distribution(PED).The results were compared with experimental values with the help of scaling *** 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 ***,thermodynamic properties were performed.