QTAIM based descriptors for the classification of acrylates
Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redist...
Ausführliche Beschreibung
Autor*in: |
Rincón, David A. [verfasserIn] |
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Format: |
E-Artikel |
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Sprache: |
Englisch |
Erschienen: |
2023 |
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Schlagwörter: |
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Anmerkung: |
© The Author(s) 2023 |
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Übergeordnetes Werk: |
Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 142(2023), 12 vom: 22. Nov. |
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Übergeordnetes Werk: |
volume:142 ; year:2023 ; number:12 ; day:22 ; month:11 |
Links: |
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DOI / URN: |
10.1007/s00214-023-03034-4 |
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Katalog-ID: |
SPR053821963 |
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520 | |a Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. | ||
650 | 4 | |a Acrylates |7 (dpeaa)DE-He213 | |
650 | 4 | |a QTAIM |7 (dpeaa)DE-He213 | |
650 | 4 | |a Descriptors |7 (dpeaa)DE-He213 | |
650 | 4 | |a Atomic population |7 (dpeaa)DE-He213 | |
650 | 4 | |a Hierarchical clustering |7 (dpeaa)DE-He213 | |
700 | 1 | |a Escorcia, Ana J. |4 aut | |
700 | 1 | |a Doerr, Markus |4 aut | |
700 | 1 | |a Daza, Martha C. |4 aut | |
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10.1007/s00214-023-03034-4 doi (DE-627)SPR053821963 (SPR)s00214-023-03034-4-e DE-627 ger DE-627 rakwb eng Rincón, David A. verfasserin aut QTAIM based descriptors for the classification of acrylates 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2023 Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. Acrylates (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Descriptors (dpeaa)DE-He213 Atomic population (dpeaa)DE-He213 Hierarchical clustering (dpeaa)DE-He213 Escorcia, Ana J. aut Doerr, Markus aut Daza, Martha C. aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 12 vom: 22. Nov. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:12 day:22 month:11 https://dx.doi.org/10.1007/s00214-023-03034-4 kostenfrei 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 12 22 11 |
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10.1007/s00214-023-03034-4 doi (DE-627)SPR053821963 (SPR)s00214-023-03034-4-e DE-627 ger DE-627 rakwb eng Rincón, David A. verfasserin aut QTAIM based descriptors for the classification of acrylates 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2023 Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. Acrylates (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Descriptors (dpeaa)DE-He213 Atomic population (dpeaa)DE-He213 Hierarchical clustering (dpeaa)DE-He213 Escorcia, Ana J. aut Doerr, Markus aut Daza, Martha C. aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 12 vom: 22. Nov. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:12 day:22 month:11 https://dx.doi.org/10.1007/s00214-023-03034-4 kostenfrei 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 12 22 11 |
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10.1007/s00214-023-03034-4 doi (DE-627)SPR053821963 (SPR)s00214-023-03034-4-e DE-627 ger DE-627 rakwb eng Rincón, David A. verfasserin aut QTAIM based descriptors for the classification of acrylates 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2023 Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. Acrylates (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Descriptors (dpeaa)DE-He213 Atomic population (dpeaa)DE-He213 Hierarchical clustering (dpeaa)DE-He213 Escorcia, Ana J. aut Doerr, Markus aut Daza, Martha C. aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 12 vom: 22. Nov. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:12 day:22 month:11 https://dx.doi.org/10.1007/s00214-023-03034-4 kostenfrei 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 12 22 11 |
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10.1007/s00214-023-03034-4 doi (DE-627)SPR053821963 (SPR)s00214-023-03034-4-e DE-627 ger DE-627 rakwb eng Rincón, David A. verfasserin aut QTAIM based descriptors for the classification of acrylates 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2023 Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. Acrylates (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Descriptors (dpeaa)DE-He213 Atomic population (dpeaa)DE-He213 Hierarchical clustering (dpeaa)DE-He213 Escorcia, Ana J. aut Doerr, Markus aut Daza, Martha C. aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 12 vom: 22. Nov. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:12 day:22 month:11 https://dx.doi.org/10.1007/s00214-023-03034-4 kostenfrei 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 12 22 11 |
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10.1007/s00214-023-03034-4 doi (DE-627)SPR053821963 (SPR)s00214-023-03034-4-e DE-627 ger DE-627 rakwb eng Rincón, David A. verfasserin aut QTAIM based descriptors for the classification of acrylates 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s) 2023 Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. Acrylates (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Descriptors (dpeaa)DE-He213 Atomic population (dpeaa)DE-He213 Hierarchical clustering (dpeaa)DE-He213 Escorcia, Ana J. aut Doerr, Markus aut Daza, Martha C. aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 12 vom: 22. Nov. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:12 day:22 month:11 https://dx.doi.org/10.1007/s00214-023-03034-4 kostenfrei 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 12 22 11 |
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Rincón, David A. @@aut@@ Escorcia, Ana J. @@aut@@ Doerr, Markus @@aut@@ Daza, Martha C. @@aut@@ |
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Rincón, David A. |
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Rincón, David A. misc Acrylates misc QTAIM misc Descriptors misc Atomic population misc Hierarchical clustering QTAIM based descriptors for the classification of acrylates |
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QTAIM based descriptors for the classification of acrylates Acrylates (dpeaa)DE-He213 QTAIM (dpeaa)DE-He213 Descriptors (dpeaa)DE-He213 Atomic population (dpeaa)DE-He213 Hierarchical clustering (dpeaa)DE-He213 |
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QTAIM based descriptors for the classification of acrylates |
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qtaim based descriptors for the classification of acrylates |
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QTAIM based descriptors for the classification of acrylates |
abstract |
Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. © The Author(s) 2023 |
abstractGer |
Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. © The Author(s) 2023 |
abstract_unstemmed |
Abstract Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cements. However, some acrylates are mutagenic and the aim of this article is to explain the mutagenicity in terms of the atomic population redistribution in the molecule using two new descriptors which are based on atomic populations framed in the quantum theory of atoms in molecules. They describe the electron-withdrawing effect of a group of atoms in a molecule. The descriptors consider substituents of prop-2-enoates, the number of the acrolein units and the electrophilicity. The cluster analysis using these descriptors allows to classify acrylates in terms of the number of acrolein backbones and the type of the substituent group. Five main groups can be distinguished: monoacrylates with monomethacrylates, diacrylates with dimethacrylates, triacrylates, trimethacrylate and monoacrylates with electron-rich substituents. The substituents of mutagenic acrylates are electron withdrawing. This makes the acrolein backbone β-carbon more electrophilic and the molecule more reactive. © The Author(s) 2023 |
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container_issue |
12 |
title_short |
QTAIM based descriptors for the classification of acrylates |
url |
https://dx.doi.org/10.1007/s00214-023-03034-4 |
remote_bool |
true |
author2 |
Escorcia, Ana J. Doerr, Markus Daza, Martha C. |
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Escorcia, Ana J. Doerr, Markus Daza, Martha C. |
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doi_str |
10.1007/s00214-023-03034-4 |
up_date |
2024-07-03T22:16:05.278Z |
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|
score |
7.4000826 |