Influence of rotational barrier spindle ring of single molecule electric revolving door on hydrogen bond interaction

We studied the response of rotation of spindle ring on hydrogen bond interaction 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. Binding energies and aromaticity of hydrogen bond interaction are dependent to the rotation of spindle ring of S-MERD and were plotted as functions of rotation in spindle ring. The nucleus-independent chemical shifts (NICS) of spindle ring increase as spindle ring gradually rotates out of planarity and reach the highest NICS in the perpendicular conformation.