What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?
Autori
Keškić, TanjaČobeljić, Božidar
Gruden, Maja
Anđelković, Katarina
Pevec, Andrej
Turel, Iztok
Radanović, Dušanka
Zlatar, Matija
Članak u časopisu (Recenzirana verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
In solid-state coordination chemistry, the coordination number of a metal center is not always unambiguously determined, as sometimes from the geometrical parameters it is not clear if ligands are directly bound to the central metal ion or they belong to the outer sphere of a complex. The nature of bonding between Cu(II) and weakly coordinated anions BF4–, NO3–, and ClO4– is investigated by the combined crystallographic and computational study. It is shown that the synergy between the crystal structure determination and computational chemistry allows identification of all interactions present in crystals. Three new complexes, [CuLCl]BF4 (1), [CuLCl]NO3 (2), and [Cu2L2Cl2](BF4)2 (3) with the same [CuLCl]+ moiety (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin), were synthesized and characterized by single crystal X-ray diffraction methods and compared to the previously reported [CuLCl]ClO4 (4). Energy decomposition analysis, noncovalent interactio...n index analysis, independent gradient model, and the quantum theory of atoms in molecules are performed on the X-ray structures of these four complexes. The results revealed that in 1, 2, and 4, BF4–, NO3–, and ClO4– are weakly, but directly coordinated to the Cu(II) with bonds having high electrostatic character. In 3, BF4– is the counter-anion, electrostatically bonded to the L. Furthermore, the present analysis rationalized the fact that only complex 3 is binuclear with bridging Cl– ions.
Ključne reči:
DFT / X-ray / non-covalent interactions / Energy Decomposition Analysis / coordination chemistry / chemical bonding / coordination bonds / counter-ions / dimers / non-covalent interaction index analysis / independent gradient modelIzvor:
Crystal Growth & Design, 2019, 19, 4810-4821Izdavač:
- American Chemical Society (ACS)
Finansiranje / projekti:
- Racionalni dizajn i sinteza biološki aktivnih i koordinacionih jedinjenja i funkcionalnih materijala, relevantnih u (bio)nanotehnologiji (RS-MESTD-Basic Research (BR or ON)-172035)
- Interakcije prirodnih proizvoda, njihovih derivata i kompleksnih jedinjenja sa proteinima i nukleinskim kiselinama (RS-MESTD-Basic Research (BR or ON)-172055)
- Slovenian Research Agency (P-0175)
Napomena:
- This is the peer-reviewed, authors’ version of the article: Keškić, T., Čobeljić, B., Gruden, M., Anđelković, K., Pevec, A., Turel, I., Radanović, D.,& Zlatar, M. (2019). What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?. Crystal Growth & Design, American Chemical Society (ACS)., 19, 4810-4821. https://doi.org/10.1021/acs.cgd.9b00760
- This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth & Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.cgd.9b00760
- The published version: https://cer.ihtm.bg.ac.rs/handle/123456789/3051
- Supporting information: https://cer.ihtm.bg.ac.rs/handle/123456789/4460
- Crystallographic data (CCDC 1917721): https://cer.ihtm.bg.ac.rs/handle/123456789/4461
- Crystallographic data (CCDC 1917722): https://cer.ihtm.bg.ac.rs/handle/123456789/4462
- Crystallographic data (CCDC 1917723): https://cer.ihtm.bg.ac.rs/handle/123456789/4463
Povezane informacije:
- Druga verzija
https://doi.org/10.1021/acs.cgd.9b00760 - Druga verzija
https://cer.ihtm.bg.ac.rs/handle/123456789/3051 - Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/4460 - Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/4461 - Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/4462 - Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/4463
DOI: 10.1021/acs.cgd.9b00760
ISSN: 1528-7483; 1528-7505
WoS: 000480499600066
Scopus: 2-s2.0-85070665532
Institucija/grupa
IHTMTY - JOUR AU - Keškić, Tanja AU - Čobeljić, Božidar AU - Gruden, Maja AU - Anđelković, Katarina AU - Pevec, Andrej AU - Turel, Iztok AU - Radanović, Dušanka AU - Zlatar, Matija PY - 2019 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3047 AB - In solid-state coordination chemistry, the coordination number of a metal center is not always unambiguously determined, as sometimes from the geometrical parameters it is not clear if ligands are directly bound to the central metal ion or they belong to the outer sphere of a complex. The nature of bonding between Cu(II) and weakly coordinated anions BF4–, NO3–, and ClO4– is investigated by the combined crystallographic and computational study. It is shown that the synergy between the crystal structure determination and computational chemistry allows identification of all interactions present in crystals. Three new complexes, [CuLCl]BF4 (1), [CuLCl]NO3 (2), and [Cu2L2Cl2](BF4)2 (3) with the same [CuLCl]+ moiety (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin), were synthesized and characterized by single crystal X-ray diffraction methods and compared to the previously reported [CuLCl]ClO4 (4). Energy decomposition analysis, noncovalent interaction index analysis, independent gradient model, and the quantum theory of atoms in molecules are performed on the X-ray structures of these four complexes. The results revealed that in 1, 2, and 4, BF4–, NO3–, and ClO4– are weakly, but directly coordinated to the Cu(II) with bonds having high electrostatic character. In 3, BF4– is the counter-anion, electrostatically bonded to the L. Furthermore, the present analysis rationalized the fact that only complex 3 is binuclear with bridging Cl– ions. PB - American Chemical Society (ACS) T2 - Crystal Growth & Design T1 - What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed? VL - 19 SP - 4810 EP - 4821 DO - 10.1021/acs.cgd.9b00760 ER -
@article{ author = "Keškić, Tanja and Čobeljić, Božidar and Gruden, Maja and Anđelković, Katarina and Pevec, Andrej and Turel, Iztok and Radanović, Dušanka and Zlatar, Matija", year = "2019", abstract = "In solid-state coordination chemistry, the coordination number of a metal center is not always unambiguously determined, as sometimes from the geometrical parameters it is not clear if ligands are directly bound to the central metal ion or they belong to the outer sphere of a complex. The nature of bonding between Cu(II) and weakly coordinated anions BF4–, NO3–, and ClO4– is investigated by the combined crystallographic and computational study. It is shown that the synergy between the crystal structure determination and computational chemistry allows identification of all interactions present in crystals. Three new complexes, [CuLCl]BF4 (1), [CuLCl]NO3 (2), and [Cu2L2Cl2](BF4)2 (3) with the same [CuLCl]+ moiety (L = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-amin), were synthesized and characterized by single crystal X-ray diffraction methods and compared to the previously reported [CuLCl]ClO4 (4). Energy decomposition analysis, noncovalent interaction index analysis, independent gradient model, and the quantum theory of atoms in molecules are performed on the X-ray structures of these four complexes. The results revealed that in 1, 2, and 4, BF4–, NO3–, and ClO4– are weakly, but directly coordinated to the Cu(II) with bonds having high electrostatic character. In 3, BF4– is the counter-anion, electrostatically bonded to the L. Furthermore, the present analysis rationalized the fact that only complex 3 is binuclear with bridging Cl– ions.", publisher = "American Chemical Society (ACS)", journal = "Crystal Growth & Design", title = "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?", volume = "19", pages = "4810-4821", doi = "10.1021/acs.cgd.9b00760" }
Keškić, T., Čobeljić, B., Gruden, M., Anđelković, K., Pevec, A., Turel, I., Radanović, D.,& Zlatar, M.. (2019). What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?. in Crystal Growth & Design American Chemical Society (ACS)., 19, 4810-4821. https://doi.org/10.1021/acs.cgd.9b00760
Keškić T, Čobeljić B, Gruden M, Anđelković K, Pevec A, Turel I, Radanović D, Zlatar M. What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?. in Crystal Growth & Design. 2019;19:4810-4821. doi:10.1021/acs.cgd.9b00760 .
Keškić, Tanja, Čobeljić, Božidar, Gruden, Maja, Anđelković, Katarina, Pevec, Andrej, Turel, Iztok, Radanović, Dušanka, Zlatar, Matija, "What Is the Nature of Interactions of BF4–, NO3–, and ClO4– to Cu(II) Complexes with Girard’s T Hydrazine? When Can Binuclear Complexes Be Formed?" in Crystal Growth & Design, 19 (2019):4810-4821, https://doi.org/10.1021/acs.cgd.9b00760 . .