DFT/TD-DFT calculation, photophysical properties, DNA/protein binding and catecholase activity of chelating ligand based trigonal bipyramidal copper(II) complexes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10393734" target="_blank" >RIV/00216208:11310/19:10393734 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=VQaz1._4H_" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=VQaz1._4H_</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2018.11.021" target="_blank" >10.1016/j.molstruc.2018.11.021</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT/TD-DFT calculation, photophysical properties, DNA/protein binding and catecholase activity of chelating ligand based trigonal bipyramidal copper(II) complexes

Popis výsledku v původním jazyce

Cu(II) complexes [Cu(L)(bipy)ClO4 (1) and [Cu(L)(phen)]ClO4 (2) (where HL = 2-[(3-Methylamino-propylimino)-methyl]-phenol, bipy = 2,2&apos;-bipyridine and phen = 1,10-phenanthroline) have been synthesized and characterized by single crystal X-ray diffraction studies, FT-IR spectra, ESI-MS, electronic absorption, and emission spectroscopy. Both the Cu(II) complexes are mononuclear with five coordinated distorted trigonal bipyramidal geometries and the pi-conjugated bipy and phen favor the formation of 2D supramolecular structures with CH center dot center dot center dot pi and pi center dot center dot center dot pi interactions. DFT/TD-DFT calculations were performed using B3LYP, B3PW91 and MPW1PW91 functionals to explain the experimentally observed molecular structure and electronic absorption spectral properties. Complexes are active for catalytic oxidation of 3,5-di-tert-butylcatechol (3,5-DTBC) to 3,5-di-tert-butylquinone (3,5-DTBQ) in presence of molecular oxygen. Interactions of complexes with bovine serum albumins (BSA) and human serum albumins (HSA) have been studied by electronic absorption and emission spectroscopy and the calculated values of binding constants are 6.91 x 10(5) L mol(-1) (1-BSA), 6.16 x 10(5) L mol(-1) (1-HSA), 6.57 x 10(5) L mol(-1) (2-BSA) and 3.80 x 10(5) L mol(-1) (2-HSA). Electronic absorption and fluorescence spectroscopic studies reveal that interactions of complexes with CT-DNA occur through intercalative binding mode.

Název v anglickém jazyce

DFT/TD-DFT calculation, photophysical properties, DNA/protein binding and catecholase activity of chelating ligand based trigonal bipyramidal copper(II) complexes

Popis výsledku anglicky

Cu(II) complexes [Cu(L)(bipy)ClO4 (1) and [Cu(L)(phen)]ClO4 (2) (where HL = 2-[(3-Methylamino-propylimino)-methyl]-phenol, bipy = 2,2&apos;-bipyridine and phen = 1,10-phenanthroline) have been synthesized and characterized by single crystal X-ray diffraction studies, FT-IR spectra, ESI-MS, electronic absorption, and emission spectroscopy. Both the Cu(II) complexes are mononuclear with five coordinated distorted trigonal bipyramidal geometries and the pi-conjugated bipy and phen favor the formation of 2D supramolecular structures with CH center dot center dot center dot pi and pi center dot center dot center dot pi interactions. DFT/TD-DFT calculations were performed using B3LYP, B3PW91 and MPW1PW91 functionals to explain the experimentally observed molecular structure and electronic absorption spectral properties. Complexes are active for catalytic oxidation of 3,5-di-tert-butylcatechol (3,5-DTBC) to 3,5-di-tert-butylquinone (3,5-DTBQ) in presence of molecular oxygen. Interactions of complexes with bovine serum albumins (BSA) and human serum albumins (HSA) have been studied by electronic absorption and emission spectroscopy and the calculated values of binding constants are 6.91 x 10(5) L mol(-1) (1-BSA), 6.16 x 10(5) L mol(-1) (1-HSA), 6.57 x 10(5) L mol(-1) (2-BSA) and 3.80 x 10(5) L mol(-1) (2-HSA). Electronic absorption and fluorescence spectroscopic studies reveal that interactions of complexes with CT-DNA occur through intercalative binding mode.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1179

Číslo periodika v rámci svazku

March

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

558-567

Kód UT WoS článku

000456491500060

EID výsledku v databázi Scopus

2-s2.0-85059305521