Influence of rotational barrier of single-molecule electric revolving door on energies, aromaticity and quadrupole moment

Abstract

ABSTRACTWe studied the response of rotation of spindle ring on energies, aromaticity and quadrupole moment in single-molecule revolving door (S-MERD) by using M05-2X/6-311++G** level of theory. The rotational barrier was considered about the spindle ring from 0° to 180° by 10° intervals. Energies, aromaticity and quadrupole moment values are dependent on the rotation of spindle ring of S-MERD and were plotted as functions of rotation of spindle ring. Rotational barrier of energies, aromaticity and quadrupole moment for all substituents produces a cos2θ function. The nucleus-independent chemical shifts (NICS) of spindle ring increase as the spindle ring gradually rotates out of planarity and reach the highest NICS in the perpendicular conformation. For all substituents, the values of quadrupole moment of spindle ring decrease from 0° to 90° and then increase from 90° to 180°.