An ionic receptor for Zn<sup>2+</sup>metal ion using synthesised bis-formylpyrazole calix[4]arene and its computational study
Result description
Newly synthesised receptor Bis-(1,3-diphenyl-pyrazolyl methylene acetohydrazide)Calix[4]arene (DPPMACA) was evaluated for cation binding ability. The receptor DPPMACA selectively interact with Zn 2+ metal ion as assessed through UV-visible spectroscopy with a bathochromic shift of 14 nm but gave negligible response for other metal cations used as their sulfates. The stoichiometry observed as 1:1 with stability constant 6.438 × 10 3 M −1 . Additionally, computational visions were concentrated for studying the stability and spectroscopic analysis of the DPPMACA-Zn 2+ complex using docking, molecular dynamics simulations and density functional theory (DFT) along with time-dependent density functional theory (TD-DFT). The calculations significantly supplement the findings and elucidate the structural geometry and mode of interactions in supramolecular complexation. Herein, we witnessed that DPPMACA was selectively stabilized by Metal-donor and Metal-acceptor contacts with Zn 2+ to generate a low-energy complex. These findings are of wide interest, especially because Zn 2+ is a well-known biological important cation.
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
An ionic receptor for Zn2+metal ion using synthesised bis-formylpyrazole calix[4]arene and its computational study
Original language description
Newly synthesised receptor Bis-(1,3-diphenyl-pyrazolyl methylene acetohydrazide)Calix[4]arene (DPPMACA) was evaluated for cation binding ability. The receptor DPPMACA selectively interact with Zn 2+ metal ion as assessed through UV-visible spectroscopy with a bathochromic shift of 14 nm but gave negligible response for other metal cations used as their sulfates. The stoichiometry observed as 1:1 with stability constant 6.438 × 10 3 M −1 . Additionally, computational visions were concentrated for studying the stability and spectroscopic analysis of the DPPMACA-Zn 2+ complex using docking, molecular dynamics simulations and density functional theory (DFT) along with time-dependent density functional theory (TD-DFT). The calculations significantly supplement the findings and elucidate the structural geometry and mode of interactions in supramolecular complexation. Herein, we witnessed that DPPMACA was selectively stabilized by Metal-donor and Metal-acceptor contacts with Zn 2+ to generate a low-energy complex. These findings are of wide interest, especially because Zn 2+ is a well-known biological important cation.
Czech name
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Czech description
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Classification
Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Supramolecular Chemistry
ISSN
1061-0278
e-ISSN
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Volume of the periodical
30
Issue of the periodical within the volume
7
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
589-599
UT code for WoS article
000429099200006
EID of the result in the Scopus database
2-s2.0-85038398135
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Physical chemistry
Year of implementation
2018