Supplementary data for the article: Ristić, P.; Blagojević, V.; Janjić, G.; Rodić, M.; Vulić, P.; 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. Crystal Growth & Design 2020, 20 (5), 3018–3033. https://doi.org/10.1021/acs.cgd.9b01661
Authors
Ristić, Predrag
Blagojević, Vladimir A.

Janjić, Goran V.
Rodić, Marko
Vulić, Predrag J.

Donnard, Morgan

Gulea, Mihaela

Chylewska, Agnieszka
Makowski, Mariusz
Todorović, Tamara

Filipović, Nenad R.

Dataset (Published version)
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Figure S1.IR spectra of gaseous decomposition products obtained during TGexperiments with 1(A) and 2(B);Figure S2.The 3D presentation of thermal decompositions versustime together with IR spectra of their gaseous products: (a)1; (b)2; Figure S3. Overlapped experimental (blue) and calculated (red) powder XRD diffractograms of 1 (A) and 2 (B); Figure S4.Comparison between experimental powder XRD patterns of 1(left) and 2(right) with simulated patterns of their analogues with different positionof M‒Sbondwith respect to the TM-CN ring chair conformation; Figure S5. Optical microscope images of Pt-(left) and Pd-complex (right)showing as-obtained single crystals; Figure S6.SEM images of Pt-(left) and Pd-complex (right)after reduction to powder for XRD measurements; Figure S7. 1H NMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S8. 13CNMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S9. 1H (A) and 13CNMR (B) spectra of 1in DMSO-d6; Figure S10. COSY spectrum of 1in DMS...O-d6; Figure S11. NOESY spectrum of 1in DMSO-d6; Figure S12. 1H–13CHSQC spectrum of 1in DMSO-d6, Figure S13. 1H (A) and 13CNMR (B) spectra of 1in CD3NO2; Figure S14. 1H (A) and 13CNMR (B) spectra of 2in DMSO-d6; Figure S15. 1H (A) and 13CNMR (B) spectra of 2in CD3NO2; Scheme S1. Labellingof atoms used for NMR signal assignments;
Table S1.Experimental vibrational frequencies (cm-1) and signals description of complexes studied;Table S2.Crystal data and structure refinement for 1and 2; Table S3.Selected bond lengths (Å) and angles (°) for complexes 1 and 2;Table S4. Results of energy calculations for C-H/Cl-M, C-H/S-M, C-H/M and C-H/NCinteractions (M= Pd(II) and Pt(II)) at wb97xd/6-31+g** +lanl2dzlevel of theory. Energies are expressed in kcal/mol; Table S5.C-H/M interactions obtained from the periodic calculations of axial and equatorially coordinated Pd and Pt; Table S6.1H NMR spectral data (399.74 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2; Table S7. 13C NMR spectral data (100.53 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2.
Keywords:
Pt(II) Complexes / Pd(II) Complexes / crystal structure / molecular structureSource:
Crystal Growth & Design, 2020Publisher:
- American Chemical Society
Funding / projects:
Note:
- Supplementary data for the article: http://dx.doi.org/10.1021/acs.cgd.9b01661
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- Referenced by
https://hdl.handle.net/21.15107/rcub_dais_9454 - Referenced by
http://dx.doi.org/10.1021/acs.cgd.9b01661 - Referenced by
https://hdl.handle.net/21.15107/rcub_dais_9453
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Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - DATA AU - Ristić, Predrag AU - Blagojević, Vladimir A. AU - Janjić, Goran V. 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 R. PY - 2020 UR - https://dais.sanu.ac.rs/123456789/9455 AB - Figure S1.IR spectra of gaseous decomposition products obtained during TGexperiments with 1(A) and 2(B);Figure S2.The 3D presentation of thermal decompositions versustime together with IR spectra of their gaseous products: (a)1; (b)2; Figure S3. Overlapped experimental (blue) and calculated (red) powder XRD diffractograms of 1 (A) and 2 (B); Figure S4.Comparison between experimental powder XRD patterns of 1(left) and 2(right) with simulated patterns of their analogues with different positionof M‒Sbondwith respect to the TM-CN ring chair conformation; Figure S5. Optical microscope images of Pt-(left) and Pd-complex (right)showing as-obtained single crystals; Figure S6.SEM images of Pt-(left) and Pd-complex (right)after reduction to powder for XRD measurements; Figure S7. 1H NMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S8. 13CNMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S9. 1H (A) and 13CNMR (B) spectra of 1in DMSO-d6; Figure S10. COSY spectrum of 1in DMSO-d6; Figure S11. NOESY spectrum of 1in DMSO-d6; Figure S12. 1H–13CHSQC spectrum of 1in DMSO-d6, Figure S13. 1H (A) and 13CNMR (B) spectra of 1in CD3NO2; Figure S14. 1H (A) and 13CNMR (B) spectra of 2in DMSO-d6; Figure S15. 1H (A) and 13CNMR (B) spectra of 2in CD3NO2; Scheme S1. Labellingof atoms used for NMR signal assignments; Table S1.Experimental vibrational frequencies (cm-1) and signals description of complexes studied;Table S2.Crystal data and structure refinement for 1and 2; Table S3.Selected bond lengths (Å) and angles (°) for complexes 1 and 2;Table S4. Results of energy calculations for C-H/Cl-M, C-H/S-M, C-H/M and C-H/NCinteractions (M= Pd(II) and Pt(II)) at wb97xd/6-31+g** +lanl2dzlevel of theory. Energies are expressed in kcal/mol; Table S5.C-H/M interactions obtained from the periodic calculations of axial and equatorially coordinated Pd and Pt; Table S6.1H NMR spectral data (399.74 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2; Table S7. 13C NMR spectral data (100.53 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2. PB - American Chemical Society T2 - Crystal Growth & Design T1 - Supplementary data for the article: Ristić, P.; Blagojević, V.; Janjić, G.; Rodić, M.; Vulić, P.; 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. Crystal Growth & Design 2020, 20 (5), 3018–3033. https://doi.org/10.1021/acs.cgd.9b01661 UR - https://hdl.handle.net/21.15107/rcub_dais_9455 ER -
@misc{ author = "Ristić, Predrag and Blagojević, Vladimir A. and Janjić, Goran V. 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 R.", year = "2020", abstract = "Figure S1.IR spectra of gaseous decomposition products obtained during TGexperiments with 1(A) and 2(B);Figure S2.The 3D presentation of thermal decompositions versustime together with IR spectra of their gaseous products: (a)1; (b)2; Figure S3. Overlapped experimental (blue) and calculated (red) powder XRD diffractograms of 1 (A) and 2 (B); Figure S4.Comparison between experimental powder XRD patterns of 1(left) and 2(right) with simulated patterns of their analogues with different positionof M‒Sbondwith respect to the TM-CN ring chair conformation; Figure S5. Optical microscope images of Pt-(left) and Pd-complex (right)showing as-obtained single crystals; Figure S6.SEM images of Pt-(left) and Pd-complex (right)after reduction to powder for XRD measurements; Figure S7. 1H NMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S8. 13CNMR spectra of TM-CN in DMSO-d6(A) and CD3NO2(B); Figure S9. 1H (A) and 13CNMR (B) spectra of 1in DMSO-d6; Figure S10. COSY spectrum of 1in DMSO-d6; Figure S11. NOESY spectrum of 1in DMSO-d6; Figure S12. 1H–13CHSQC spectrum of 1in DMSO-d6, Figure S13. 1H (A) and 13CNMR (B) spectra of 1in CD3NO2; Figure S14. 1H (A) and 13CNMR (B) spectra of 2in DMSO-d6; Figure S15. 1H (A) and 13CNMR (B) spectra of 2in CD3NO2; Scheme S1. Labellingof atoms used for NMR signal assignments; Table S1.Experimental vibrational frequencies (cm-1) and signals description of complexes studied;Table S2.Crystal data and structure refinement for 1and 2; Table S3.Selected bond lengths (Å) and angles (°) for complexes 1 and 2;Table S4. Results of energy calculations for C-H/Cl-M, C-H/S-M, C-H/M and C-H/NCinteractions (M= Pd(II) and Pt(II)) at wb97xd/6-31+g** +lanl2dzlevel of theory. Energies are expressed in kcal/mol; Table S5.C-H/M interactions obtained from the periodic calculations of axial and equatorially coordinated Pd and Pt; Table S6.1H NMR spectral data (399.74 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2; Table S7. 13C NMR spectral data (100.53 MHz)in DMSO-d6and CD3NO2at 298 K for TM-CN and complexes 1and 2.", publisher = "American Chemical Society", journal = "Crystal Growth & Design", title = "Supplementary data for the article: Ristić, P.; Blagojević, V.; Janjić, G.; Rodić, M.; Vulić, P.; 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. Crystal Growth & Design 2020, 20 (5), 3018–3033. https://doi.org/10.1021/acs.cgd.9b01661", url = "https://hdl.handle.net/21.15107/rcub_dais_9455" }
Ristić, P., Blagojević, V. A., Janjić, G. V., Rodić, M., Vulić, P. J., Donnard, M., Gulea, M., Chylewska, A., Makowski, M., Todorović, T.,& Filipović, N. R.. (2020). Supplementary data for the article: Ristić, P.; Blagojević, V.; Janjić, G.; Rodić, M.; Vulić, P.; 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. Crystal Growth & Design 2020, 20 (5), 3018–3033. https://doi.org/10.1021/acs.cgd.9b01661. in Crystal Growth & Design American Chemical Society.. https://hdl.handle.net/21.15107/rcub_dais_9455
Ristić P, Blagojević VA, Janjić GV, Rodić M, Vulić PJ, Donnard M, Gulea M, Chylewska A, Makowski M, Todorović T, Filipović NR. Supplementary data for the article: Ristić, P.; Blagojević, V.; Janjić, G.; Rodić, M.; Vulić, P.; 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. Crystal Growth & Design 2020, 20 (5), 3018–3033. https://doi.org/10.1021/acs.cgd.9b01661. in Crystal Growth & Design. 2020;. https://hdl.handle.net/21.15107/rcub_dais_9455 .
Ristić, Predrag, Blagojević, Vladimir A., Janjić, Goran V., Rodić, Marko, Vulić, Predrag J., Donnard, Morgan, Gulea, Mihaela, Chylewska, Agnieszka, Makowski, Mariusz, Todorović, Tamara, Filipović, Nenad R., "Supplementary data for the article: Ristić, P.; Blagojević, V.; Janjić, G.; Rodić, M.; Vulić, P.; 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. Crystal Growth & Design 2020, 20 (5), 3018–3033. https://doi.org/10.1021/acs.cgd.9b01661" in Crystal Growth & Design (2020), https://hdl.handle.net/21.15107/rcub_dais_9455 .