Spectroscopic studies and molecular structure investigation on 2-chloro-4-(trifluoromethyl) pyridine: A combined experimental
and DFT analysis

M. Boopathi
1; 2; P. Udhayakala
2; G. R. Ramkumaar
3; T. V. Rajendiran
4; S. Gunasekaran
5

Abstract

Spectroscopic studies and molecular structure investigation on 2-chloro-4-(trifluoromethyl) pyridine: A combined experimental and DFT analysis

Author(s): M. Boopathi 1,2 , P. Udhayakala 2* , G. R. Ramkumaar 3 , T. V. Rajendiran 4 and S. Gunasekaran 5

In the present study, the vibrational spectral anal ysis of 2-chloro-4-(trifluoromethyl) pyridine (2CTF MP) were carried out by Fourier-transform Infrared (FT-IR) a nd Fourier-transform Raman (FT-Raman) in the region 4000– 400cm -1 and 3500–100cm -1 respectively. 13 C and 1 H NMR chemical shifts were calculated by using the gauge- independent atomic orbital (GIAO) method. The molec ular structure and fundamental vibrational frequenc ies have been obtained from density functional theory (DFT) B3LYP and LSDA methods with 6-311++G(d,p) basis set calculations. The Non-Linear Optical (NLO) behaviou r of the title compound has been studied by determi ning the electric dipole moment (μ ) and hyperpolarizability ( β ) using B3LYP / 6-311++G(d,p) method. Molecular electrostatic potential (MEP) of the title compound was calculated to predict the static charges in th e molecule. The thermodynamic properties at different temperatures were calculated revealing the correlations between standard heat capacities, entropy and enthalpy changes with temperatures

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