Ground state Density-functional theory (DFT) calculations of the individual molecules in the gas phase were performed to rationalize the behavior of the amide-containing derivatives. DFT calculations were carried out utilizing the hybrid functional B3LYP with the standard valence basis set 6-31G(d,p) for C, H, N and O. The found stationary points possess no imaginary frequencies and therefore, assumed to be true minima. All calculations were performed with the program package G16.C.01. The results display differential dihedral angles for HDPPBA-C and HDPPBA-N, being that the N-centered derivative more similar to the control molecule (Figure ). HDPPH is quite planar, with angles between the DPP core and the thiophenes of 5° and 15°, similar to HDPPBA-N, which has angles of 0° and 20°.