An ionic receptor for Zn²⁺metal ion using synthesised bis-formylpyrazole calix[4]arene and its computational study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00484456" target="_blank" >RIV/61388955:_____/18:00484456 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1080/10610278.2017.1415437" target="_blank" >http://dx.doi.org/10.1080/10610278.2017.1415437</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/10610278.2017.1415437" target="_blank" >10.1080/10610278.2017.1415437</a>

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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Type

J_imp - 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

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Supramolecular Chemistry

ISSN

1061-0278

e-ISSN

—

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