DFT/TD-DFT calculation, photophysical properties, DNA/protein binding and catecholase activity of chelating ligand based trigonal bipyramidal copper(II) complexes
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
DFT/TD-DFT calculation, photophysical properties, DNA/protein binding and catecholase activity of chelating ligand based trigonal bipyramidal copper(II) complexes
Original language description
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'-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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
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Volume of the periodical
1179
Issue of the periodical within the volume
March
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
558-567
UT code for WoS article
000456491500060
EID of the result in the Scopus database
2-s2.0-85059305521