The aromatic character studies on five-membered heterocycles C3H3X2: DFT calculations

Aromatic character is not a directly measurable or computable quantity. Aromatic character is generally evaluated on the basis of energetic, geometric, and magnetic criteria [1]. There is some procedure for the estimation of aromatic stabilization energies (ASE). Magnetic criterion is measured through nuclear independent chemical shifts, NICS calculations [2]. In this work, the aromatic character was discussed for C3H3X2 (X = O, S, Se, Te, NH, PH, AsH and SbH) through the NICS calculations and geometrical parameter which were calculated at B3LYP/6-311++G(3df,2p) level of theory. The correlations between the aromatic character and the stability were investigated for C3H3X2. The results will be presented and discussed.