Quantum chemical analysis of vibrational spectra of methylphenylcarbamate
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We present results of ab initio and DFT calculations of the structure, potential function of internal rotation of the methyl group, and vibrational frequencies and intensities in IR and Raman spectra of methylphenylcarbamate. The calculations were carried out in different basis sets in the HF, MP2, and DFT/B3LYP approximations with partial force field scaling. The influence of the phenyl substituent on structural and spectral characteristics of the urethane group has been analyzed. Calculated characteristics of vibrational spectra show satisfactory agreement with experimental values.
Key wordsab initio and DFT calculations torsional potential infrared spectra Raman spectra methylphenylcarbamate
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- 1.J. M. Buist, Developments in Polyurethane, Applied Science Publishers, London (1978).Google Scholar
- 2.M. A. Ksenofontov, D. S. Umreiko, L. E. Ostrovskaya, and A. S. Khatenko, Spectral Analysis of Dihydroxybenzenes as the Principal Structural Unit of Gas-Filled Polymers [in Russian], Izd. Tsentr Bel. Gos. Univ., Minsk (2005).Google Scholar
- 3.M. B. Shundalov, G. A. Pitsevich, M. A. Ksenofontov, and D. S. Umreiko, Zh. Prikl. Spektrosk., 76, No. 3, 349–357 (2009).Google Scholar
- 14.http://riodb01.ibase.aist.go.jp/sdbs/ (National Institute of Advanced Industrial Science and Technology, date of access)
- 15.M. A. El’yashevich, Atomic and Molecular Spectroscopy [in Russian], URSS, Moscow (2001).Google Scholar
- 16.V. V. Sivchik and K. M. Grushetskii, Zh. Prikl. Spektrosk., 19, No. 2, 317–319 (1973).Google Scholar
- 18.K. Nakanishi, Infrared Absorption Spectroscopy. Practical, Holden-Day, San Francisco (1962).Google Scholar