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Keywords
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Charge transfer complex, Density Functional Theory, p-nitrophenol, 1,10-
phenanthroline, Reduced density gradient (RDG), electrostatic potential surface (MESP).
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Abstract
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The hydrogen-bond charge transfer complex (HB-CTC) formed between the donor,
1,10-phenanthroline (Phen), and the π-acceptor, p-nitrophenol (PNP), has been
thoroughly investigated through theoretical studies. The molecular structure and
the HOMO-LUMO energy gap (ΔEH-L) of this complex have been investigated by the
density functional theory (DFT). This work has studied the HB-CTC complex through
FTIR, 1HNMR, 13CNMR, and electronic absorption spectra. A molecular
electrostatic potential surface (MESP) study allowed us to explore key aspects of
intermolecular interaction. Moreover, reduced density gradient (RDG) analysis was
conducted to visualize valuable insights into non-covalent interactions within the complex components. Quantum Theory of Atoms in Molecules (QTAIM) was used to
analyze the interaction between the 1,10-phenanthroline and p-nitrophenol. The
findings from this research not only enhance our understanding of HB-CT complexes
but also highlight their exciting potential for innovative applications in various
fields.
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