Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone)
Authors
Brađan, GabrijelaPevec, 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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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 activitySource:
Journal of Coordination Chemistry, 2016, 69, 18, 2754-2765Publisher:
- 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
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Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - 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 . .