To investigate the spin characteristics, we have calculated the spin splitting of the electronic band structures for chiral and racemic isomers by calculating the Rashba spin-orbit splitting. Typically, a specific conformational characteristic of organic cations with chiral space group can exert inorganic layer distortion in such a way that breaks the inversion symmetry of the system, leading to Rashba spin-orbit splitting. Such spin splitting, in principle, should be absent in racemic isomer due to presence of centro-symmetric space group in the structure. As happens in typical Rashba spin-orbit splitting, both valence and conduction band split away from the Γ point, leading to valence band maximum (VBM) and conduction band minimum (CBM) which are shifted in k-space by k, with the band energy splitting (  ). The Rashba interaction parameter is defined as =  /2k. The band structure of chiral (R-isomer) and racemic isomers have been shown in Figure , whereas the S-isomer has been shown in Figure . As can be seen from Figure shows almost similar types of splitting values of 16.9 and 18.7 meV for the frontier conduction and valence band, respectively. As expected, no band splitting has been found for the racemic isomer.