Research Article

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

Figure 1

Optimized structure of isoproturon at the MP2/6-311++G(2d,2p) level of theory. Bond distances: 2C-4C = 1.39, 2C-5C = 1.37, 3C-6C = 1.40, 3C-7C = 1.36, 4C-7C = 1.39, 5C-6C = 1.40, 6C-11C = 1.43, 11C-12C = 1.50, 11C-16C = 1.50, 4C-20N = 1.40, 20N-22C = 1.39, 22C-23N = 1.37, 22C-32O = 1.24, 23N-28C = 1.46, 23N-24C = 1.46, N-H = 1.00, C-H = 1.09 in methyl groups, and C-H = 1.08 in the ring. Dihedral angle 12C-11C-6C-3C = −0.2, 2C-4C-20N-22C = 22.03.