Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors

Figure 4

Optimized structure of linuron at the MP2/6-311++G(2d,2p) level of theory. Bond distances: 2C-4C = 1.40, 2C-5C = 1.39, 3C-6C = 1.40, 3C-7C = 1.39, 4C-7C = 1.40, 5C-6C = 1.39, 6C-19Cl = 1.74, 3C-20Cl = 1.74, 4C-10N = 1.40, 10N-12C = 1.37, 12C-18O = 1.23, 12C-13N = 1.40, 13N-21O = 1.42, 13N-14C = 1.46, 21O-22C = 1.44, N-H = 1.00, C-H = 1.09 in methyl groups, and C-H = 1.08 in the ring. Dihedral angle 2C-4C-10N-12C = −17.53, 10N-12C-13N-21O = 18.34.