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Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone)

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Authors
Brađan, Gabrijela
Pevec, Andrej
Turel, Iztok
Shcherbakov, Igor N.
Milenković, Milica R.
Milenković, Marina
Radanović, Dušanka D.
Čobeljić, Božidar
Anđelković, Katarina K.
Article (Accepted Version)
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Abstract
Isothiocyanate complexes of Zn(II) and Cd(II) with the condensation product of 2,6-diacetylpyridine and trimethylammoniumacetohydrazide (Girard's T reagent) were synthesized, characterized, and their antimicrobial activities were evaluated. The structures of the complexes were determined by elemental analysis, IR, and NMR spectroscopy. The crystal structure of the Zn(II) complex was also determined. Quantum-chemical calculations of the geometry and total energy of isomers of 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone) were performed in vacuum and methanol solution, with the aim to explain conformational behavior and E/Z isomerism of this compound. DFT calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of SCN- is the most stable. Complexes of Zn(II) and Cd(II) exhibited low to moderate activity against the tested microbial strains. [GRAPHICS]
Keywords:
Zn(II) and Cd(II) complexes / 2 / 6-diacetylpyridine dihydrazone / crystal structure / DFT calculations / antimicrobial activity
Source:
Journal of Coordination Chemistry, 2016, 69, 18, 2754-2765
Publisher:
  • Taylor & Francis Ltd, Abingdon
Funding / projects:
  • Interactions of natural products, their derivatives and coordination compounds with proteins and nucleic acids (RS-172055)
  • SFedU [213.01-07-2014/03PChVG]
  • Slovenian Research Agency [P-0175]
Note:
  • This is peer-reviewed version of the following article: Nikolic, S.; Rangasamy, L.; Gligorijevic, N.; Arandelovic, S.; Radulovic, S.; Gasser, G.; Grguric-Sipka, S. Synthesis, Characterization and Biological Evaluation of Novel Ru(II)-Arene Complexes Containing Intercalating Ligands. J. Inorg. Biochem. 2016, 160, 156–165. https://doi.org/10.1016/j.jinorgbio.2016.01.005
  • Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3647

DOI: 10.1080/00958972.2016.1212339

ISSN: 0095-8972

WoS: 000383964300010

Scopus: 2-s2.0-84979502281
[ Google Scholar ]
9
9
URI
https://cherry.chem.bg.ac.rs/handle/123456789/3646
Collections
  • Publikacije / Publications
Institution/Community
Hemijski fakultet / Faculty of Chemistry
TY  - JOUR
AU  - Brađan, Gabrijela
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Shcherbakov, Igor N.
AU  - Milenković, Milica R.
AU  - Milenković, Marina
AU  - Radanović, Dušanka D.
AU  - Čobeljić, Božidar
AU  - Anđelković, Katarina K.
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3646
AB  - Isothiocyanate complexes of Zn(II) and Cd(II) with the condensation product of 2,6-diacetylpyridine and trimethylammoniumacetohydrazide (Girard's T reagent) were synthesized, characterized, and their antimicrobial activities were evaluated. The structures of the complexes were determined by elemental analysis, IR, and NMR spectroscopy. The crystal structure of the Zn(II) complex was also determined. Quantum-chemical calculations of the geometry and total energy of isomers of 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone) were performed in vacuum and methanol solution, with the aim to explain conformational behavior and E/Z isomerism of this compound. DFT calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of SCN- is the most stable. Complexes of Zn(II) and Cd(II) exhibited low to moderate activity against the tested microbial strains. [GRAPHICS]
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone)
VL  - 69
IS  - 18
SP  - 2754
EP  - 2765
DO  - 10.1080/00958972.2016.1212339
ER  - 
@article{
author = "Brađan, Gabrijela and Pevec, Andrej and Turel, Iztok and Shcherbakov, Igor N. and Milenković, Milica R. and Milenković, Marina and Radanović, Dušanka D. and Čobeljić, Božidar and Anđelković, Katarina K.",
year = "2016",
abstract = "Isothiocyanate complexes of Zn(II) and Cd(II) with the condensation product of 2,6-diacetylpyridine and trimethylammoniumacetohydrazide (Girard's T reagent) were synthesized, characterized, and their antimicrobial activities were evaluated. The structures of the complexes were determined by elemental analysis, IR, and NMR spectroscopy. The crystal structure of the Zn(II) complex was also determined. Quantum-chemical calculations of the geometry and total energy of isomers of 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone) were performed in vacuum and methanol solution, with the aim to explain conformational behavior and E/Z isomerism of this compound. DFT calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of SCN- is the most stable. Complexes of Zn(II) and Cd(II) exhibited low to moderate activity against the tested microbial strains. [GRAPHICS]",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone)",
volume = "69",
number = "18",
pages = "2754-2765",
doi = "10.1080/00958972.2016.1212339"
}
Brađan, G., Pevec, A., Turel, I., Shcherbakov, I. N., Milenković, M. R., Milenković, M., Radanović, D. D., Čobeljić, B.,& Anđelković, K. K.. (2016). Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone). in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 69(18), 2754-2765.
https://doi.org/10.1080/00958972.2016.1212339
Brađan G, Pevec A, Turel I, Shcherbakov IN, Milenković MR, Milenković M, Radanović DD, Čobeljić B, Anđelković KK. Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone). in Journal of Coordination Chemistry. 2016;69(18):2754-2765.
doi:10.1080/00958972.2016.1212339 .
Brađan, Gabrijela, Pevec, Andrej, Turel, Iztok, Shcherbakov, Igor N., Milenković, Milica R., Milenković, Marina, Radanović, Dušanka D., Čobeljić, Božidar, Anđelković, Katarina K., "Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone)" in Journal of Coordination Chemistry, 69, no. 18 (2016):2754-2765,
https://doi.org/10.1080/00958972.2016.1212339 . .

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