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

In this study, the , Optoelectronic characteristics, and electronic circular dichroism (ECD) spectra of the supramolecular assembly of a perylene diimide analog having β- alanine at the amide positions (PDI(β-ala)) and guanosine-5′-monophosphate nucleotide (GMP) were studied experimentally and computationally. The investigation encompassed geometric characteristics, dipole moments, hyperpolarizabilities, frontier molecular orbitals (FMO), density of states (DOS), and spectral analysis. Interaction types were evaluated using noncovalent interactions, QTAIM topology analysis, and natural bonding orbitals. The electron transfer properties of the GMP-PDI (β-ala) complexes showed significant enhancement over pristine PDI, with the band gap energy decreasing from 2.52 to 1.62 eV. A marked improvement in initial hyperpolarizability to 63.47 × 10¹ a.u. and linear polarizability to 21.78 × 10² a.u. was observed in the GMP-PDI(β-ala) complex, compared to the PDI initial hyperpolarizability of 43.22 × 10¹ 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.