Tridentate Schiff base coordinated trigonal bipyramidal / square pyramidal copper(II) complexes: Synthesis, crystal structure, DFT / TD-DFT calculation, catecholase activity and DNA binding

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10394409" target="_blank" >RIV/00216208:11310/19:10394409 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=zFJx1gnVav" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=zFJx1gnVav</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2019.03.098" target="_blank" >10.1016/j.molstruc.2019.03.098</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tridentate Schiff base coordinated trigonal bipyramidal / square pyramidal copper(II) complexes: Synthesis, crystal structure, DFT / TD-DFT calculation, catecholase activity and DNA binding

Popis výsledku v původním jazyce

Using tridentate O,N,O/N,N,O donor Schiff bases and 1,10-phenanthroline, five coordinated copper(II) complexes, {[Cu(L-1)(Phen)][Cu(L-1)(Phen)] center dot 5H(2)O}(1) and {[Cu(L-2)(phen)](ClO4)}(2) [H2L-1 = 3-[(2-hydroxy-benzylidene)-amino]-propionic acid, HL2 = 2- methoxy-6-[(3-methylamino-propylimino)-methyl]-phenol, phen = 1,10-phenanthroline] have been synthesized and structurally characterized. Complex 1 is a co-crystal, where two geometrically different (trigonal bipyramidal (TBP) and square pyramidal (SP)) complexes of same compositions [Cu(L-1)(phen)] are within a unit cell. Complex 2 exhibits a trigonal bipyramidal geometry and counter balanced by perchlorate anion. In solid state, complex 1 contains both SP and TBP geometries, but theoretical calculation reveals that in solution it exists only in one form with SP geometry. DFT/TD-DFT calculations for the complexes were performed to explain the structures and electronic spectral properties of the complexes. Both the 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 and the calculated values of turnover numbers are 62 +/- 3 and 52 +/- 3 h(-1) for 1 and 2, respectively. Interactions of complexes with calf thymus-DNA have been studied using fluorescence spectroscopic techniques and the calculated values of binding constants are (2.20 +/- 0.06) x 10(4) and (2.27 +/- 0.07) x 10(4)L mol(-1) for complexes 1 and 2, respectively.

Název v anglickém jazyce

Tridentate Schiff base coordinated trigonal bipyramidal / square pyramidal copper(II) complexes: Synthesis, crystal structure, DFT / TD-DFT calculation, catecholase activity and DNA binding

Popis výsledku anglicky

Using tridentate O,N,O/N,N,O donor Schiff bases and 1,10-phenanthroline, five coordinated copper(II) complexes, {[Cu(L-1)(Phen)][Cu(L-1)(Phen)] center dot 5H(2)O}(1) and {[Cu(L-2)(phen)](ClO4)}(2) [H2L-1 = 3-[(2-hydroxy-benzylidene)-amino]-propionic acid, HL2 = 2- methoxy-6-[(3-methylamino-propylimino)-methyl]-phenol, phen = 1,10-phenanthroline] have been synthesized and structurally characterized. Complex 1 is a co-crystal, where two geometrically different (trigonal bipyramidal (TBP) and square pyramidal (SP)) complexes of same compositions [Cu(L-1)(phen)] are within a unit cell. Complex 2 exhibits a trigonal bipyramidal geometry and counter balanced by perchlorate anion. In solid state, complex 1 contains both SP and TBP geometries, but theoretical calculation reveals that in solution it exists only in one form with SP geometry. DFT/TD-DFT calculations for the complexes were performed to explain the structures and electronic spectral properties of the complexes. Both the 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 and the calculated values of turnover numbers are 62 +/- 3 and 52 +/- 3 h(-1) for 1 and 2, respectively. Interactions of complexes with calf thymus-DNA have been studied using fluorescence spectroscopic techniques and the calculated values of binding constants are (2.20 +/- 0.06) x 10(4) and (2.27 +/- 0.07) x 10(4)L mol(-1) for complexes 1 and 2, respectively.

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

1189

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

94-101

Kód UT WoS článku

000466710300011

EID výsledku v databázi Scopus

2-s2.0-85064249216