CAChe
Reaction modeling
Powerful reaction modeling tools
CAChe provides dramatic visualisation of chemical reactivity and offers easy access to powerful reaction modeling tools. For example, CAChe shows potential reactive sites on molecules with an intuitive graphical representation of atomic and molecular properties such as partial atomic charges, bond orders, bond strain, and dipoles. You can interpret quantum mechanical electronic properties easily as color-coded surfaces of molecular orbitals, electron density, electrostatic potential, and susceptibility to attack by nucleophiles, electrophiles, or radicals. This multifaceted visualisation often reveals how the molecule could be modified to enhance or inhibit the reactivity of interest. You can predict transition states, thermodynamics, kinetics of reactions and study the effects of solvents, temperature, catalysts, and more.