Collect. Czech. Chem. Commun. 1984, 49, 190-196

A quantum-chemical study of pesticidal activity of phenylurea derivatives. The equilibrium geometries

Vladimír Mockoa, Karol Fiedlera and Jaroslav Leškab

a Research Institute of Agrochemical Technolgy, Bratislava
b Department of Organic Chemistry, Comenius Universitz, 816 31 Bratislava


Quantum-chemical methods have been used to study geometry of 13 phenylurea derivatives with respect to their herbicidal activity. From energy hypersurfaces of the equilibrium geometries it was possible to determine the shape and evaluate the flexibility of the molecules. An interdependence is observed between space arrangement and herbicidal activity of some derivatives. However, the exception found indicate that conformational geometry of the molecules studied does not represent a sufficient condition for their herbicidal activity.