TY - JOUR
T1 - Computational study on optoelectronic properties of perylene diimide derivatives and their supramolecular complexes with guanosine monophosphate
AU - Ayub, Ali Raza
AU - Salba,
AU - Zeshan, Muhammad
AU - Nabat, Karim Youssef
AU - Iqbal, Javed
AU - Li, Hui
N1 - Publisher Copyright:
© 2025 Elsevier B.V.
PY - 2026/3
Y1 - 2026/3
N2 - The intermolecular reactivity and electronic structure in perylene diimide (PDI) have been found to be strongly affected by bay substitution. However, a comprehensive understanding of the combined influence of substituent chemistry and nucleotide binding on their optoelectronic characteristics remains insufficiently understood. This study applies density functional theory (DFT) to analyze five electron-donating and electron-withdrawing bay-substituted PDI derivatives and its supramolecular complexes with guanosine monophosphate (GMP). The findings indicate that stability, charge redistribution, and electronic interactions are dependent upon the substituent. PDI-2CN and its GMP complex have the smallest HOMO–LUMO gap, the strongest binding and the significant optoelectronic response. PDI-2Si and its complex, on the other hand, have weak interactions and minimal electronic rearrangement. Spectral and electrical studies show that GMP binding improves charge-transfer properties and gives the series unique structural and vibrational fingerprints. These findings elucidate the structure-property correlations that dictate PDI-GMP assemblies and designate PDI-2CN-GMP as a viable candidate for optical and bio-optoelectronic applications.
AB - The intermolecular reactivity and electronic structure in perylene diimide (PDI) have been found to be strongly affected by bay substitution. However, a comprehensive understanding of the combined influence of substituent chemistry and nucleotide binding on their optoelectronic characteristics remains insufficiently understood. This study applies density functional theory (DFT) to analyze five electron-donating and electron-withdrawing bay-substituted PDI derivatives and its supramolecular complexes with guanosine monophosphate (GMP). The findings indicate that stability, charge redistribution, and electronic interactions are dependent upon the substituent. PDI-2CN and its GMP complex have the smallest HOMO–LUMO gap, the strongest binding and the significant optoelectronic response. PDI-2Si and its complex, on the other hand, have weak interactions and minimal electronic rearrangement. Spectral and electrical studies show that GMP binding improves charge-transfer properties and gives the series unique structural and vibrational fingerprints. These findings elucidate the structure-property correlations that dictate PDI-GMP assemblies and designate PDI-2CN-GMP as a viable candidate for optical and bio-optoelectronic applications.
KW - Density functional theory DFT)
KW - Guanosine monophosphate (GMP)
KW - Optoelectronic properties
KW - Perylene diimide (PDI)
KW - Spectroscopic study
UR - https://www.scopus.com/pages/publications/105026189699
U2 - 10.1016/j.inoche.2025.116113
DO - 10.1016/j.inoche.2025.116113
M3 - Article
AN - SCOPUS:105026189699
SN - 1387-7003
VL - 185
JO - Inorganic Chemistry Communications
JF - Inorganic Chemistry Communications
M1 - 116113
ER -