Akademik Veri Yönetim Sistemi
Conference of the International Journal of Arts & Sciences, Rome, İtalya, 15 - 18 Kasım 2016, ss.227-228
his work presents the results of gas-phase quantum chemistry calculations for 2-[(2- hydroxybenzylidine) amino] pyridin-3-ol (hbap), for which calculations were carried out at the B3LYP/6-311++G(d,p) level using the Gaussian 03W program [1]. The reactivity and selectivity of hbap molecule were scrutinized with respect to the global parameters; electronegativity, hardness, softness and the local ones; Fukui function, local softness.