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Design and synthesis of two armed molecular receptor for recognition of Gd 3+ metal ion and its computational study
Author(s) -
Mohan Brij,
Modi Krunal,
Patel Chirag,
Bhatia Pankaj,
Kumar Ashwani,
Sharma Harish Kumar
Publication year - 2018
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4502
Subject(s) - chemistry , homo/lumo , molecular orbital , crystallography , ion , metal ions in aqueous solution , density functional theory , binding energy , analytical chemistry (journal) , molecule , computational chemistry , organic chemistry , physics , nuclear physics
New receptor P henylene‐ B is‐ M ethylfuran‐yl‐2‐ M ethyele A cetohydrazide ( PBMMA ) has been synthesized by condensation of hydrazide and 5‐methyl furfural. Synthesized receptor has been fully characterized by IR, 1 H NMR, 13 C NMR, mass spectroscopic and thermo gravimetric analysis. The receptor PBMMA shows selective recognition potential towards Gd 3+ ion when tested with several metal ions such as Na + , K + , Mg 2+ , Cu 2+ , Cd 2+ , Hg 2+ , Y 3+ , La 3+ , Eu 3+ , Sm 3+ , Gd 3+ , Re 6+ and Th 4+ ion as their sulfates by UV–visible and fluorescence spectroscopic studies. Binding nature of PBMMA with Gd 3+ ion was further studied by mass spectroscopic and cyclic voltammetric studies. The stoichiometry of PBMMA‐ Gd 3+ ion has been established, 1:1 by Benesi‐Hildebrand plot method and method of continuous variation (Job's plot) with association affinity K = 6.491 × 10 4 M −1 . In addition to these, molecular docking, molecular dynamic stimulation and binding energy of complex; through Density Function theory −595.66 kcal/mol has also indication of strong binding. The electron transfer energy of Higher occupied molecular orbital (HOMO) to Lower unoccupied molecular orbital (LUMO) is about 4.186 eV and 295 nm for PBMMA‐Gd 3+ Complex.