Donor–acceptor dichotomy in novel Schiff bases: comprehensive spectroscopic and DFT investigation of intramolecular hydrogen bonding and charge-transfer properties

Mervette El Batouti; E.H. El‐Mossalamy; Mahmoud M. Elewa

doi:10.1039/d6ra01520d

January 1, 2026RSC AdvancesOpen Access

Donor–acceptor dichotomy in novel Schiff bases: comprehensive spectroscopic and DFT investigation of intramolecular hydrogen bonding and charge-transfer properties

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Key Points

To explore the donor-acceptor dichotomy and hydrogen bonding in Schiff bases using spectroscopic and computational methods.
Conducted spectroscopic analyses including UV-Vis and NMR.
Utilized Kamlet–Taft parameters to assess solvatochromic effects.
Applied Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) methods for computational insights.
Employed Density Functional Theory (DFT) to calculate HOMO-LUMO gaps.
Identified significant intramolecular O–H⋯N hydrogen bonding interactions.
Characterized solvatochromic charge-transfer bands in the compounds.
Calculated varying HOMO-LUMO gaps indicative of different electronic properties.

Implication

This investigation reveals charge-transfer properties in Schiff bases, indicating important molecular interactions.

Abstract

Donor–acceptor substitution and intramolecular O–H⋯N hydrogen bonding planarity, HOMO–LUMO gap, and solvatochromic charge-transfer bands in 1,3-diaminopropane Schiff bases, revealed by integrated UV-Vis, NMR, Kamlet–Taft, NBO, AIM, and DFT.

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Cite This Study

Batouti et al. (2026) studied this question.

synapsesocial.com/papers/69e31ff140886becb653f004 https://doi.org/10.1039/d6ra01520d

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Donor–acceptor dichotomy in novel Schiff bases: comprehensive spectroscopic and DFT investigation of intramolecular hydrogen bonding and charge-transfer properties

Key Points

Implication

Abstract

Discussion

Cite This Study

Donor–acceptor dichotomy in novel Schiff bases: comprehensive spectroscopic and DFT investigation of intramolecular hydrogen bonding and charge-transfer properties

Key Points

Implication

Abstract

Discussion

Cite This Study

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