The Computational Study of Optoelectronic Properties of Perylene Diimide and Nucleotide Supramolecular Complex (GMP:PDI)

a.u. and linear polarizability of 81.48 a.u. Moreover, UV-vis absorption, emission, and electronic circular dichroism spectra were used to examine photophysical properties. The UV-vis spectra showed significant redshifts and increased absorption in the GMP-PDI complexes. The variations in the maxima of the emission spectra indicated changes in the electronic environment and higher fluorescence. The ECD study revealed effective structural chirality and supramolecular interactions. The results show that GMP-PDI(β-ala) complexes exhibit excellent optoelectronic characteristics, making them quite valuable for producing future optical materials. This extensive research highlights the potential of GMP-PDI(β-ala) complexes in complicated optoelectronic applications and provides valuable data for the synthesis of high-performance optical materials.