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

RSC Advances 2026 Open access

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Authors: Mervette El Batouti, E.H. El‐Mossalamy, Mahmoud M. Elewa
DOI: 10.1039/d6ra01520d
Cited by: 4
References: 23

Abstract

(OH) = 13.5 ppm), and AIM electron densities establishes a robust link between computed hydrogen-bond strength and experimental resonance-assisted hydrogen bonding signatures. DFT geometries reveal that increasing Ar-C[double bond, length as m-dash]N-CH torsion (2.5-12.3°) enlarges the HOMO-LUMO gap (3.14-3.22 eV) and blue-shifts CT bands. Comparison with literature shows these values are typical, while the integrated multiparametric solvatochromism-NBO-AIM approach provides a quantitative, transferable framework for predicting CT behaviour in donor-acceptor Schiff bases.

Fields of Study & Subjects

Nonlinear Optical Materials Research Photochemistry and Electron Transfer Studies Crystallography and molecular interactions

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
22
Pages
19729–19742
Publication date
1 January 2026
Language
EN