Influence of ortho group in rhodamine B hydrazide based Schiff base for selective recognition of Cu2+ and Fe3+ ions: A mechanistic approach by DFT and colorimetric studies

Abstract

Herein we have implemented a computational approach in designing sensor molecules for the selective recognition of Cu2+ and Fe3+ ions. Seven rhodamine B hydrazide-based Schiff base derivatives were designed and analysed their chemosensing properties against Cu2+ and Fe3+ ions in ethanol solution theoretically. The theoretical calculations revealed that the selective recognition of Cu2+ and Fe3+ ions takes place via spirolactam ring-opening and there is a pivotal role of ortho substituents and N-heteroatoms. The two best chemosensors were synthesised and used for the detection of Cu2+ and Fe3+ ions by colorimetric methods.