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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Supramolecular Chemistry

ISSN

1061-0278

e-ISSN

—

Svazek periodika

30

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

589-599

Kód UT WoS článku

000429099200006

EID výsledku v databázi Scopus

2-s2.0-85038398135