Theoretical investigation of geometrical, optical and vibrational properties of 4-phenyl-1,3-oxazolidin-2-one with sulfur analogs

In this work geometrical structure parameters, vibration frequencies in the infrared region and optical constants of (R)/(rac)-1,3-oxazolidin-2-one and its Sulfur analogies have been calculated with Hartree-Fock (HF) ve Becke-3-Lee-Yang-Parr (B3LYP) methods with 6-31G, 6-31++G, 6-31G(d,p) and 6-31++G(d,p) basis sets respectively. All the theoretical results are compared with the experimental results. In particular, the results of the B3LYP method have been observed to fit better with the experimental values than HF method. In the literature, there are several studies on calculation of the (R)/(rac) molecular geometrical structures, vibrational frequencies and especially optical constants in infrared region. Therefore this work is important in this sense. The effect of initial geometrical structure parameters on the results of theoretical calculations has been investigated for the first time and it has been shown that the results varied with the initial values.