Bulg. J. Phys. vol.48 no.4 (2021), pp. 361-370

Molecular Dynamic Simulation Studies of 4-(Trifluoromethyl)phenylacetonitrile

D. Gnanasoundar Iraiyadian1, S. Joseph Vedhagiri2, M. Govindarajan3, K. Parimala4
1Faculty of Allied Health Sciences, Vinnayakka Mission University, Puducherry-607402, India
2PG & Research Department of Physics, TBML College (Affiliated to Bharathidasan University), Porayar-609307, India
3Department of Physics, Auvaiyar Govt. College for Women (Affiliated to Pondicherry University), Karaikal-609602, India
4PG & Research Department of Physics, Nehru Memorial College (Affiliated to Bharathidasan University), Trichy-621007, India
Abstract. In this present look at on 4-(Trifluoromethyl)phenylacetonitrile (4TFMNB) has been investigated with the aid of FT-IR, FT-Raman and NMR (1H and 13C) spectral works. Most of the vibrational assignments of FT-IR and FT-Raman spectra predicted using density functional theory (DFT) method match well with experimental findings. The 13C and 1H NMR chemical shifts of the title compound is obtained by the gauge independent atomic orbital (GIAO) method and compared with experimental results.

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