Non-covalent interactions in polymorphs of urea under pressure
Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic...
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| Autor*in: |
Padilla-Bernal, Gerardo [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2023 |
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| Anmerkung: |
© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| Übergeordnetes Werk: |
Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 142(2023), 5 vom: 17. Apr. |
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| Übergeordnetes Werk: |
volume:142 ; year:2023 ; number:5 ; day:17 ; month:04 |
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| DOI / URN: |
10.1007/s00214-023-02978-x |
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| Katalog-ID: |
SPR050055747 |
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| 520 | |a Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. | ||
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| 700 | 1 | |a Garza, Jorge |4 aut | |
| 700 | 1 | |a Vargas, Rubicelia |4 aut | |
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10.1007/s00214-023-02978-x doi (DE-627)SPR050055747 (SPR)s00214-023-02978-x-e DE-627 ger DE-627 rakwb eng Padilla-Bernal, Gerardo verfasserin aut Non-covalent interactions in polymorphs of urea under pressure 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. Hydrogen bond (dpeaa)DE-He213 High pressure (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 NCI (dpeaa)DE-He213 Gutiérrez-Flores, Jorge aut Garza, Jorge aut Vargas, Rubicelia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 5 vom: 17. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:5 day:17 month:04 https://dx.doi.org/10.1007/s00214-023-02978-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 142 2023 5 17 04 |
| spelling |
10.1007/s00214-023-02978-x doi (DE-627)SPR050055747 (SPR)s00214-023-02978-x-e DE-627 ger DE-627 rakwb eng Padilla-Bernal, Gerardo verfasserin aut Non-covalent interactions in polymorphs of urea under pressure 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. Hydrogen bond (dpeaa)DE-He213 High pressure (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 NCI (dpeaa)DE-He213 Gutiérrez-Flores, Jorge aut Garza, Jorge aut Vargas, Rubicelia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 5 vom: 17. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:5 day:17 month:04 https://dx.doi.org/10.1007/s00214-023-02978-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 142 2023 5 17 04 |
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10.1007/s00214-023-02978-x doi (DE-627)SPR050055747 (SPR)s00214-023-02978-x-e DE-627 ger DE-627 rakwb eng Padilla-Bernal, Gerardo verfasserin aut Non-covalent interactions in polymorphs of urea under pressure 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. Hydrogen bond (dpeaa)DE-He213 High pressure (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 NCI (dpeaa)DE-He213 Gutiérrez-Flores, Jorge aut Garza, Jorge aut Vargas, Rubicelia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 5 vom: 17. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:5 day:17 month:04 https://dx.doi.org/10.1007/s00214-023-02978-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 142 2023 5 17 04 |
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10.1007/s00214-023-02978-x doi (DE-627)SPR050055747 (SPR)s00214-023-02978-x-e DE-627 ger DE-627 rakwb eng Padilla-Bernal, Gerardo verfasserin aut Non-covalent interactions in polymorphs of urea under pressure 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. Hydrogen bond (dpeaa)DE-He213 High pressure (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 NCI (dpeaa)DE-He213 Gutiérrez-Flores, Jorge aut Garza, Jorge aut Vargas, Rubicelia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 5 vom: 17. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:5 day:17 month:04 https://dx.doi.org/10.1007/s00214-023-02978-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 142 2023 5 17 04 |
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10.1007/s00214-023-02978-x doi (DE-627)SPR050055747 (SPR)s00214-023-02978-x-e DE-627 ger DE-627 rakwb eng Padilla-Bernal, Gerardo verfasserin aut Non-covalent interactions in polymorphs of urea under pressure 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. Hydrogen bond (dpeaa)DE-He213 High pressure (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 NCI (dpeaa)DE-He213 Gutiérrez-Flores, Jorge aut Garza, Jorge aut Vargas, Rubicelia aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 5 vom: 17. Apr. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:5 day:17 month:04 https://dx.doi.org/10.1007/s00214-023-02978-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 142 2023 5 17 04 |
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Padilla-Bernal, Gerardo |
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Non-covalent interactions in polymorphs of urea under pressure Hydrogen bond (dpeaa)DE-He213 High pressure (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 NCI (dpeaa)DE-He213 |
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non-covalent interactions in polymorphs of urea under pressure |
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Non-covalent interactions in polymorphs of urea under pressure |
| abstract |
Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| abstractGer |
Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| abstract_unstemmed |
Abstract The urea under high pressure is analyzed from a theoretical point of view using the quantum theory of atoms in molecules and the non-covalent interactions index. For this purpose, four urea crystal structures from X-ray, obtained for different pressures, were used to obtain their electronic structure with the relaxation of hydrogen atom positions using the density functional theory with periodic boundary conditions. From our analysis, the quantum chemistry predictors found N–H%$\cdots%$O hydrogen bonds reported experimentally. Additionally, we found N–H%$\cdots%$N hydrogen bonds, which have not been mentioned or underestimated by experimental arguments. We show that the N–H%$\cdots%$N hydrogen bonds are essential in the description of the urea under high pressure. Furthermore, weak non-covalent interactions, not just hydrogen bonds, become crucial in stabilizing experimental structures under high pressure. This article presents a theoretical description of the molecular interactions involved in urea under high pressure for the first time. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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Non-covalent interactions in polymorphs of urea under pressure |
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https://dx.doi.org/10.1007/s00214-023-02978-x |
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Gutiérrez-Flores, Jorge Garza, Jorge Vargas, Rubicelia |
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10.1007/s00214-023-02978-x |
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2024-07-04T03:16:42.112Z |
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|
| score |
7.400093 |