INVESTIGATING THE EFFECTS OF HETROATOMS ON UNIDIRECTIONAL ROTARY MOLECULAR MOTORS BASED ON AB INITIO COMPUTATION

In this paper have focused on construction of devices based on helical alkenes, which display a unidirectional rotation around the central C-Cdouble bond in four isomerization. As a result, arepetitive 360° rotation is possible for this compound. These steps induced by light and temperature changes. Ab initio quantum mechanicalcalculations showed the function of the light-driven motors and revealed that these compounds have morestable isomers with axial orientation of the methyl substituent than equatorial orientation. The theoretical study of the hetro-atoms effect on these motors showed that stability has changed.

Keywords:

Conformation , Unidirectional , Helix inversion , Photochemical , Isomerization , Motor , Chirality