Fig. 4. Molecular electrostatic potential of (a) X-ray structure of 1 (left) and its optimized structure (right) and (b) X-ray structure of major disordered component of 2 (left) and its optimized structure (right) mapped over the electron density isosurface at 0.001 au. Colour scale (in kcal mol−1): red: greater than 20; yellow: between 20 and 0; green: 0 to −20 and blue: greater than −20. The important most positive (Vs,max) and negative (Vs,min) electrostatic potentials are given.
