TY  - JOUR
AU  - Keškić, Tanja
AU  - Čobeljić, Božidar
AU  - Gruden-Pavlović, Maja
AU  - Anđelković, Katarina
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Radanović, Dušanka
AU  - Zlatar, Matija
PY  - 2019-07-15
UR  - http://r.istocar.bg.ac.rs/handle/123456789/945
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
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  - https://doi.org/10.1021/acs.cgd.9b00760
ER  - 

@article{
author = "Keškić, Tanja and Čobeljić, Božidar and Gruden-Pavlović, Maja and Anđelković, Katarina and Pevec, Andrej and Turel, Iztok and Radanović, Dušanka and Zlatar, Matija",
year = "2019-07-15",
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",
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 = "https://doi.org/10.1021/acs.cgd.9b00760"
}

Keškić, T., Čobeljić, B., Gruden-Pavlović, M., Anđelković, K., Pevec, A., Turel, I., Radanović, D.,& Zlatar, M.. (2019-07-15). 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., 19(8), 4810-4821.
https://doi.org/https://doi.org/10.1021/acs.cgd.9b00760

Keškić T, Čobeljić B, Gruden-Pavlović 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(8):4810-4821.
doi:https://doi.org/10.1021/acs.cgd.9b00760 .

Keškić, Tanja, Čobeljić, Božidar, Gruden-Pavlović, 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, no. 8 (2019-07-15):4810-4821,
https://doi.org/https://doi.org/10.1021/acs.cgd.9b00760 . .