Design and synthesis of two armed molecular receptor for recognition of Gd3+ metal ion and its computational study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00492332" target="_blank" >RIV/61388955:_____/18:00492332 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/aoc.4502" target="_blank" >http://dx.doi.org/10.1002/aoc.4502</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/aoc.4502" target="_blank" >10.1002/aoc.4502</a>

Result language
angličtina
Original language name
Design and synthesis of two armed molecular receptor for recognition of Gd3+ metal ion and its computational study
Original language description
New receptor Phenylene‐Bis‐Methylfuran‐yl‐2‐Methyele Acetohydrazide (PBMMA) has been synthesized by condensation of hydrazide and 5‐methyl furfural. Synthesized receptor has been fully characterized by IR, 1H NMR, 13C NMR, mass spectroscopic and thermo gravimetric analysis. The receptor PBMMA shows selective recognition potential towards Gd3+ ion when tested with several metal ions such as Na+, K+, Mg2+, Cu2+, Cd2+, Hg2+, Y3+, La3+, Eu3+, Sm3+, Gd3+, Re6+ and Th4+ ion as their sulfates by UV–visible and fluorescence spectroscopic studies. Binding nature of PBMMA with Gd3+ ion was further studied by mass spectroscopic and cyclic voltammetric studies. The stoichiometry of PBMMA‐Gd3+ 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 × 104 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‐Gd3+ Complex.n
Czech name
—
Czech description
—

Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA17-18108S" target="_blank" >GA17-18108S: Novel electrochemically active thiacalix[4]arenes and their oxidized analogues as ligands and receptors</a>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)