TY  - JOUR
AU  - Ristić, Predrag
AU  - Blagojević, Vladimir A.
AU  - Janjić, Goran
AU  - Rodić, Marko
AU  - Vulić, Predrag J.
AU  - Donnard, Morgan
AU  - Gulea, Mihaela
AU  - Chylewska, Agnieszka
AU  - Makowski, Mariusz
AU  - Todorović, Tamara
AU  - Filipović, Nenad
PY  - 2020
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/5373
AB  - Pt(II) and Pd(II) complexes (1 and 2, respectively) with thiomorpholine-4-carbonitrile (TM-CN), an N-substituted thiomorpholine derivative, were synthesized from tetrachlorido precursors in water. Structural analysis has shown that 1 represents the first monomeric metal complex with this ligand type with an axial M-S bond with respect to the TM-CN ring chair conformation, while in 2 a typical equatorial M-S bond position with respect to the ring chair conformation was observed. A detailed DFT investigation revealed that axial conformers are more stable for molecular forms of both metals, while intermolecular interactions in the crystals stabilize the axial conformer for Pt(II) and the equatorial conformer for Pd(II). The magnitude of this stabilization in the case of 2 is large enough to change the most stable axial conformer in the molecular form to the equatorial conformer in the crystal. Further investigation of the strength of individual intermolecular interactions revealed significant differences of some interactions between the two structures. The likely cause of the difference in the crystal structures of experimentally obtained complexes is the fact that 1 and 2 exhibit different dominant interactions: C-H/M and C-H/S are more dominant in 1 and C-H/Cl interactions are more dominant in 2. In addition, DFT calculations have shown that while the axial position of the Pt-S bond with respect to the ring chair conformation results in a significantly shorter C-H/Pt interaction distance than that in the hypothetical equatorial conformer, there is very little difference in C-H/Pd interaction distances in conformers with axial and equatorial positions of Pd-S bond with respect to the ring chair conformation.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth & Design
T1  - Influence of C-H/X (X = S, Cl, N, Pt/Pd) Interactions on the Molecular and Crystal Structures of Pt(II) and Pd(II) Complexes with Thiomorpholine-4-carbonitrile: Crystallographic, Thermal, and DFT Study
EP  - 3033
IS  - 5
SP  - 3018
VL  - 20
DO  - 10.1021/acs.cgd.9b01661
ER  - 

@article{
author = "Ristić, Predrag and Blagojević, Vladimir A. and Janjić, Goran and Rodić, Marko and Vulić, Predrag J. and Donnard, Morgan and Gulea, Mihaela and Chylewska, Agnieszka and Makowski, Mariusz and Todorović, Tamara and Filipović, Nenad",
year = "2020",
abstract = "Pt(II) and Pd(II) complexes (1 and 2, respectively) with thiomorpholine-4-carbonitrile (TM-CN), an N-substituted thiomorpholine derivative, were synthesized from tetrachlorido precursors in water. Structural analysis has shown that 1 represents the first monomeric metal complex with this ligand type with an axial M-S bond with respect to the TM-CN ring chair conformation, while in 2 a typical equatorial M-S bond position with respect to the ring chair conformation was observed. A detailed DFT investigation revealed that axial conformers are more stable for molecular forms of both metals, while intermolecular interactions in the crystals stabilize the axial conformer for Pt(II) and the equatorial conformer for Pd(II). The magnitude of this stabilization in the case of 2 is large enough to change the most stable axial conformer in the molecular form to the equatorial conformer in the crystal. Further investigation of the strength of individual intermolecular interactions revealed significant differences of some interactions between the two structures. The likely cause of the difference in the crystal structures of experimentally obtained complexes is the fact that 1 and 2 exhibit different dominant interactions: C-H/M and C-H/S are more dominant in 1 and C-H/Cl interactions are more dominant in 2. In addition, DFT calculations have shown that while the axial position of the Pt-S bond with respect to the ring chair conformation results in a significantly shorter C-H/Pt interaction distance than that in the hypothetical equatorial conformer, there is very little difference in C-H/Pd interaction distances in conformers with axial and equatorial positions of Pd-S bond with respect to the ring chair conformation.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth & Design",
title = "Influence of C-H/X (X = S, Cl, N, Pt/Pd) Interactions on the Molecular and Crystal Structures of Pt(II) and Pd(II) Complexes with Thiomorpholine-4-carbonitrile: Crystallographic, Thermal, and DFT Study",
pages = "3033-3018",
number = "5",
volume = "20",
doi = "10.1021/acs.cgd.9b01661"
}

Ristić, P., Blagojević, V. A., Janjić, G., Rodić, M., Vulić, P. J., Donnard, M., Gulea, M., Chylewska, A., Makowski, M., Todorović, T.,& Filipović, N.. (2020). Influence of C-H/X (X = S, Cl, N, Pt/Pd) Interactions on the Molecular and Crystal Structures of Pt(II) and Pd(II) Complexes with Thiomorpholine-4-carbonitrile: Crystallographic, Thermal, and DFT Study. in Crystal Growth & Design
Amer Chemical Soc, Washington., 20(5), 3018-3033.
https://doi.org/10.1021/acs.cgd.9b01661

Ristić P, Blagojević VA, Janjić G, Rodić M, Vulić PJ, Donnard M, Gulea M, Chylewska A, Makowski M, Todorović T, Filipović N. Influence of C-H/X (X = S, Cl, N, Pt/Pd) Interactions on the Molecular and Crystal Structures of Pt(II) and Pd(II) Complexes with Thiomorpholine-4-carbonitrile: Crystallographic, Thermal, and DFT Study. in Crystal Growth & Design. 2020;20(5):3018-3033.
doi:10.1021/acs.cgd.9b01661 .

Ristić, Predrag, Blagojević, Vladimir A., Janjić, Goran, Rodić, Marko, Vulić, Predrag J., Donnard, Morgan, Gulea, Mihaela, Chylewska, Agnieszka, Makowski, Mariusz, Todorović, Tamara, Filipović, Nenad, "Influence of C-H/X (X = S, Cl, N, Pt/Pd) Interactions on the Molecular and Crystal Structures of Pt(II) and Pd(II) Complexes with Thiomorpholine-4-carbonitrile: Crystallographic, Thermal, and DFT Study" in Crystal Growth & Design, 20, no. 5 (2020):3018-3033,
https://doi.org/10.1021/acs.cgd.9b01661 . .

TY  - JOUR
AU  - Filipović, Nenad
AU  - Ristić, Predrag
AU  - Janjić, Goran
AU  - Klisurić, Olivera
AU  - Puerta, Adrian
AU  - Padron, Jose M.
AU  - Donnard, Morgan
AU  - Gulea, Mihaela
AU  - Todorović, Tamara R.
PY  - 2019
UR  - http://aspace.agrif.bg.ac.rs/handle/123456789/4991
AB  - The first complexes of 2-pyridylthiocyanate (L) and silver nitrate (1) and perchlorate (2) were prepared and characterized by a single crystal X-ray analysis. The common structural motif of both 1 and 2 is coordination of two L molecules via pyridine nitrogen atom to Ag(I). In order to properly describe the nature of coordinative bonds in 1 and 2, as well as crystal packings in respective structures, a Quantum Theory of Atoms in Molecule topological analysis was performed. Coordinated nitrate ion provides more electron density to Ag(I) in comparison to perchlorate ion. Additional electron density in the case of 2 was provided by the coordination of third L molecule via thiocyanate nitrogen atom resulting in a 1D polymeric structure. Detailed computational analysis of intermolecular interactions, as well analysis of interactions between pyridine ring and -SCN group was performed. Antiproliferative activity of monomeric compound I was found to be better than of cisplatin on three out of four studied human cancer cell lines. Docking studies indicate intercalation as a major binding mode of 1 to DNA, while human serum albumin was revealed as possible carrier for distribution of 1 in the blood stream.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Polyhedron
T1  - Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study
VL  - 173
DO  - 10.1016/j.poly.2019.114132
ER  - 

@article{
author = "Filipović, Nenad and Ristić, Predrag and Janjić, Goran and Klisurić, Olivera and Puerta, Adrian and Padron, Jose M. and Donnard, Morgan and Gulea, Mihaela and Todorović, Tamara R.",
year = "2019",
abstract = "The first complexes of 2-pyridylthiocyanate (L) and silver nitrate (1) and perchlorate (2) were prepared and characterized by a single crystal X-ray analysis. The common structural motif of both 1 and 2 is coordination of two L molecules via pyridine nitrogen atom to Ag(I). In order to properly describe the nature of coordinative bonds in 1 and 2, as well as crystal packings in respective structures, a Quantum Theory of Atoms in Molecule topological analysis was performed. Coordinated nitrate ion provides more electron density to Ag(I) in comparison to perchlorate ion. Additional electron density in the case of 2 was provided by the coordination of third L molecule via thiocyanate nitrogen atom resulting in a 1D polymeric structure. Detailed computational analysis of intermolecular interactions, as well analysis of interactions between pyridine ring and -SCN group was performed. Antiproliferative activity of monomeric compound I was found to be better than of cisplatin on three out of four studied human cancer cell lines. Docking studies indicate intercalation as a major binding mode of 1 to DNA, while human serum albumin was revealed as possible carrier for distribution of 1 in the blood stream.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Polyhedron",
title = "Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study",
volume = "173",
doi = "10.1016/j.poly.2019.114132"
}

Filipović, N., Ristić, P., Janjić, G., Klisurić, O., Puerta, A., Padron, J. M., Donnard, M., Gulea, M.,& Todorović, T. R.. (2019). Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study. in Polyhedron
Pergamon-Elsevier Science Ltd, Oxford., 173.
https://doi.org/10.1016/j.poly.2019.114132

Filipović N, Ristić P, Janjić G, Klisurić O, Puerta A, Padron JM, Donnard M, Gulea M, Todorović TR. Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study. in Polyhedron. 2019;173.
doi:10.1016/j.poly.2019.114132 .

Filipović, Nenad, Ristić, Predrag, Janjić, Goran, Klisurić, Olivera, Puerta, Adrian, Padron, Jose M., Donnard, Morgan, Gulea, Mihaela, Todorović, Tamara R., "Silver-based monomer and coordination polymer with organic thiocyanate ligand: Structural, computational and antiproliferative activity study" in Polyhedron, 173 (2019),
https://doi.org/10.1016/j.poly.2019.114132 . .