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?
Samo za registrovane korisnike
2019
Autori
Keškić, TanjaČobeljić, Božidar
Gruden, Maja
Anđelković, Katarina K.
Pevec, Andrej
Turel, Iztok
Radanović, Dušanka D.
Zlatar, Matija
Članak u časopisu (Objavljena 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.
Izvor:
Crystal Growth & Design, 2019, 19, 8, 4810-4821Izdavač:
- ACS Publications
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:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3680
DOI: 10.1021/acs.cgd.9b00760
ISSN: 1528-7483
WoS: 000480499600066
Scopus: 2-s2.0-85070665532
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Keškić, Tanja AU - Čobeljić, Božidar AU - Gruden, Maja AU - Anđelković, Katarina K. AU - Pevec, Andrej AU - Turel, Iztok AU - Radanović, Dušanka D. AU - Zlatar, Matija PY - 2019 UR - https://doi.org/10.1021/acs.cgd.9b00760 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 - ACS Publications 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 IS - 8 SP - 4810 EP - 4821 DO - 10.1021/acs.cgd.9b00760 ER -
@article{ author = "Keškić, Tanja and Čobeljić, Božidar and Gruden, Maja and Anđelković, Katarina K. and Pevec, Andrej and Turel, Iztok and Radanović, Dušanka D. 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 = "ACS Publications", 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", number = "8", pages = "4810-4821", doi = "10.1021/acs.cgd.9b00760" }
Keškić, T., Čobeljić, B., Gruden, M., Anđelković, K. K., Pevec, A., Turel, I., Radanović, D. 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 ACS Publications., 19(8), 4810-4821. https://doi.org/10.1021/acs.cgd.9b00760
Keškić T, Čobeljić B, Gruden M, Anđelković KK, Pevec A, Turel I, Radanović DD, 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(8):4810-4821. doi:10.1021/acs.cgd.9b00760 .
Keškić, Tanja, Čobeljić, Božidar, Gruden, Maja, Anđelković, Katarina K., Pevec, Andrej, Turel, Iztok, Radanović, Dušanka D., 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, no. 8 (2019):4810-4821, https://doi.org/10.1021/acs.cgd.9b00760 . .