Our computational results revealed that by changing from the (S,R,R)-(M) isomer to the (R,R,R)-(M) isomer, the energy increases by 2.7 kcal/mol (Figure ). This result suggests that the staircase chirality influences the relative thermal stability of the chirality of the carbon atom adjacent to the NCH3 group. Additionally, changing from the (S,R,R)-(M) isomer to the (S,R,R)-(P) isomer features the large displacements of the two torsions connecting the naphthalene ring and the two benzyl rings (φ1, φ2, Figure ), and an energy increase of 6.3 kcal/mol (Figure ). This result suggests that the chirality of the carbon atom adjacent to the -NCH3 group influences the thermal stability of the staircase chirality. Thus, the calculations are consistent with the crystal structures of the original compound with the amide group, and support the experimentally observed coupling between the staircase chirality and the center chirality.