Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"
Аутори
Mašulović, Aleksandra D.Lađarević, Jelena M.
Radovanović, Lidija D.
Vitnik, Željko
Vitnik, Vesna
Rogan, Jelena R.
Mijin, Dušan
Скуп података (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Fig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry forms of compound 2 without (2a, 2b, 2c) and with water molecules (2d, 2e, 2f). Table S2 Optimized geometry forms of compound 2·4H2O in comparison with experimental data. Fig. S3 NBO charges of 1a and 1b forms of the compound 1. Table S3 NBO charge of 1a and 1b forms of the compound 1. Fig. S4 The structural segment of 1·2H2O containing water molecule W2. Fig. S5 The structural segment of 2·4H2O containing interlayer water molecule W4. Fig. S6 Hirshfeld surface analysis of 1 without (a) and with (b) zwitterion-water interactions included. Fig. S7 Hirshfeld surface analysis of 2 without (a) and with (b) zwitterion-water interactions included. Fig. S8 Comparable PES study of 1 and 2 with biphenyl. Fig S9. Optimized geometry forms affected by crystal network of compou...nds 1·2H2O and 2·4H2O. Table S4 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Table S5 Optimized geometry forms of compound 2·4H2O in comparison with experimental data.
Кључне речи:
Computational chemistry / Hydrates / Pyridone / Stacking interactions / Zwitterions / Molecules / Network layers / Crystals structures / Pyridinium / Stacking interaction / Synthesised / Water molecule / Water tetramers / Zwitterion / Zwitterionic forms / Zwitterionics / HydrationИзвор:
Journal of Molecular Structure, 2021Издавач:
- Elsevier
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200135 (Универзитет у Београду, Технолошко-металуршки факултет) (RS-MESTD-inst-2020-200135)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200287 (Иновациони центар Технолошко-металуршког факултета у Београду доо) (RS-MESTD-inst-2020-200287)
Напомена:
- This is the supplementary material for: Mašulović, A. D., Lađarević, J. M., Radovanović, L. D., Vitnik, Ž. J., Vitnik, V. D., Rogan, J. R.,& Mijin, D. Ž. (2021). Charge assisted assembly of zwitterionic pyridone hydrates. Journal of Molecular Structure, Elsevier., 1237, 130419. https://doi.org/10.1016/j.molstruc.2021.130419
- The published version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/4506
- The peer-reviewed version of the article: https://cer.ihtm.bg.ac.rs/handle/123456789/4507
- Related crystallographic data (CCDC 2057269): https://cer.ihtm.bg.ac.rs/handle/123456789/4509
- Related crystallographic data (CCDC 2057270): https://cer.ihtm.bg.ac.rs/handle/123456789/4510
Повезане информације:
- Повезани садржај
https://doi.org/10.1016/j.molstruc.2021.130419 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/4506 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/4507
Колекције
Институција/група
IHTMTY - DATA AU - Mašulović, Aleksandra D. AU - Lađarević, Jelena M. AU - Radovanović, Lidija D. AU - Vitnik, Željko AU - Vitnik, Vesna AU - Rogan, Jelena R. AU - Mijin, Dušan PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4508 AB - Fig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry forms of compound 2 without (2a, 2b, 2c) and with water molecules (2d, 2e, 2f). Table S2 Optimized geometry forms of compound 2·4H2O in comparison with experimental data. Fig. S3 NBO charges of 1a and 1b forms of the compound 1. Table S3 NBO charge of 1a and 1b forms of the compound 1. Fig. S4 The structural segment of 1·2H2O containing water molecule W2. Fig. S5 The structural segment of 2·4H2O containing interlayer water molecule W4. Fig. S6 Hirshfeld surface analysis of 1 without (a) and with (b) zwitterion-water interactions included. Fig. S7 Hirshfeld surface analysis of 2 without (a) and with (b) zwitterion-water interactions included. Fig. S8 Comparable PES study of 1 and 2 with biphenyl. Fig S9. Optimized geometry forms affected by crystal network of compounds 1·2H2O and 2·4H2O. Table S4 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Table S5 Optimized geometry forms of compound 2·4H2O in comparison with experimental data. PB - Elsevier T2 - Journal of Molecular Structure T1 - Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates" UR - https://hdl.handle.net/21.15107/rcub_cer_4508 ER -
@misc{ author = "Mašulović, Aleksandra D. and Lađarević, Jelena M. and Radovanović, Lidija D. and Vitnik, Željko and Vitnik, Vesna and Rogan, Jelena R. and Mijin, Dušan", year = "2021", abstract = "Fig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry forms of compound 2 without (2a, 2b, 2c) and with water molecules (2d, 2e, 2f). Table S2 Optimized geometry forms of compound 2·4H2O in comparison with experimental data. Fig. S3 NBO charges of 1a and 1b forms of the compound 1. Table S3 NBO charge of 1a and 1b forms of the compound 1. Fig. S4 The structural segment of 1·2H2O containing water molecule W2. Fig. S5 The structural segment of 2·4H2O containing interlayer water molecule W4. Fig. S6 Hirshfeld surface analysis of 1 without (a) and with (b) zwitterion-water interactions included. Fig. S7 Hirshfeld surface analysis of 2 without (a) and with (b) zwitterion-water interactions included. Fig. S8 Comparable PES study of 1 and 2 with biphenyl. Fig S9. Optimized geometry forms affected by crystal network of compounds 1·2H2O and 2·4H2O. Table S4 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Table S5 Optimized geometry forms of compound 2·4H2O in comparison with experimental data.", publisher = "Elsevier", journal = "Journal of Molecular Structure", title = "Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"", url = "https://hdl.handle.net/21.15107/rcub_cer_4508" }
Mašulović, A. D., Lađarević, J. M., Radovanović, L. D., Vitnik, Ž., Vitnik, V., Rogan, J. R.,& Mijin, D.. (2021). Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates". in Journal of Molecular Structure Elsevier.. https://hdl.handle.net/21.15107/rcub_cer_4508
Mašulović AD, Lađarević JM, Radovanović LD, Vitnik Ž, Vitnik V, Rogan JR, Mijin D. Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates". in Journal of Molecular Structure. 2021;. https://hdl.handle.net/21.15107/rcub_cer_4508 .
Mašulović, Aleksandra D., Lađarević, Jelena M., Radovanović, Lidija D., Vitnik, Željko, Vitnik, Vesna, Rogan, Jelena R., Mijin, Dušan, "Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"" in Journal of Molecular Structure (2021), https://hdl.handle.net/21.15107/rcub_cer_4508 .
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Charge assisted assembly of zwitterionic pyridone hydrates
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