Quantum Chemical Vibrational Study, FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone
Revathi Haldorai1, M. Thirumalaikumar2, S. Sampathkrishnan3, C. Charanya4, N. Balamurugan5*
1. Department of Chemistry, Karpagam Academy of Higher Education, Eachanari, Coimbatore 641021, Tamil Nadu, India
2. Department of Applied Chemistry, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India
3. Department of Applied Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105,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
Quantum Chemical Vibrational Study, FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone
Revathi Haldorai1, M. Thirumalaikumar2, S. Sampathkrishnan3, C. Charanya4, N. Balamurugan5*
1. Department of Chemistry, Karpagam Academy of Higher Education, Eachanari, Coimbatore 641021, Tamil Nadu, India
2. Department of Applied Chemistry, Sri Venkateswara College of Engineering, Sriperumbudur 602105, Tamil Nadu, India
3. Department of Applied Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602105,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
摘要： 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/ 6-31G(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.
关键词：FTIR; FT-Raman; Vibrational spectra; PED
Abstract：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/ 6-31G(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.
通讯作者:
N. Balamurugan
E-mail: n_rishibalaa@yahoo.co.in
引用本文:
Revathi Haldorai, M. Thirumalaikumar, S. Sampathkrishnan, C. Charanya, N. Balamurugan. Quantum Chemical Vibrational Study, FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone[J]. 光谱学与光谱分析, 2019, 39(12): 3932-3939.
Revathi Haldorai, M. Thirumalaikumar, S. Sampathkrishnan, C. Charanya, N. Balamurugan. Quantum Chemical Vibrational Study, FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2019, 39(12): 3932-3939.
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