Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone)
Аутори
Bradan, GabrijelaPevec, Andrej
Turel, Iztok
Shcherbakov, Igor N.
Milenković, Milica R.
Milenković, Marina
Radanović, Dušanka
Čobeljić, Božidar
Anđelković, Katarina
Чланак у часопису (Рецензирана верзија)
Метаподаци
Приказ свих података о документуАпстракт
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]
Кључне речи:
Zn(II) and Cd(II) complexes / 2 / 6-diacetylpyridine dihydrazone / crystal structure / DFT calculations / antimicrobial activityИзвор:
Journal of Coordination Chemistry, 2016, 69, 18, 2754-2765Издавач:
- Taylor & Francis Ltd, Abingdon
Финансирање / пројекти:
- Интеракције природних производа, њихових деривата и комплексних једињења са протеинима и нуклеинским киселинама (RS-172055)
- SFedU [213.01-07-2014/03PChVG]
- Slovenian Research Agency [P-0175]
Напомена:
- This is the peer-reviewed version of the article: Gabrijela Brađan, Andrej Pevec, Iztok Turel, Igor N. Shcherbakov, Milica Milenković, Marina Milenković, Dušanka Radanović, Božidar Čobeljić & Katarina Anđelković (2016): Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridinebis(trimethylammoniumacetohydrazone), Journal of Coordination Chemistry, DOI: http://dx.doi.org/10.1080/00958972.2016.1212339
- The published version: http://cer.ihtm.bg.ac.rs/handle/123456789/1922
DOI: 10.1080/00958972.2016.1212339
ISSN: 0095-8972
WoS: 000383964300010
Scopus: 2-s2.0-84979502281
Институција/група
IHTMTY - JOUR AU - Bradan, Gabrijela AU - Pevec, Andrej AU - Turel, Iztok AU - Shcherbakov, Igor N. AU - Milenković, Milica R. AU - Milenković, Marina AU - Radanović, Dušanka AU - Čobeljić, Božidar AU - Anđelković, Katarina PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3623 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 = "Bradan, Gabrijela and Pevec, Andrej and Turel, Iztok and Shcherbakov, Igor N. and Milenković, Milica R. and Milenković, Marina and Radanović, Dušanka and Čobeljić, Božidar and Anđelković, Katarina", 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" }
Bradan, G., Pevec, A., Turel, I., Shcherbakov, I. N., Milenković, M. R., Milenković, M., Radanović, D., Čobeljić, B.,& Anđelković, 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
Bradan G, Pevec A, Turel I, Shcherbakov IN, Milenković MR, Milenković M, Radanović D, Čobeljić B, Anđelković 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. 2016;69(18):2754-2765. doi:10.1080/00958972.2016.1212339 .
Bradan, Gabrijela, Pevec, Andrej, Turel, Iztok, Shcherbakov, Igor N., Milenković, Milica R., Milenković, Marina, Radanović, Dušanka, Čobeljić, Božidar, Anđelković, Katarina, "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 . .