File Name : s1.tif

Caption : comparison of four distinct functionals (b3lyp, camb3lyp, wb97xd, and mpw1pw91)

File Name : s2.tif

Caption : optimized geometries of r and bpdm1-bpdm7 illustrating interatomic distances and torsional angles

File Name : s3.tif

Caption : visualization of molecular planarity in r and bpdm1-bpdm7 based on mpp (molecular planarity parameter) and sdp (span of deviation from the plane) values

File Name : s4.tif

Caption : tdm plots of r and designed molecules.