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

Gespeichert in:

Autor*in:	Rincón, David A. [verfasserIn] Escorcia, Ana J. Doerr, Markus Daza, Martha C.

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Acrylates QTAIM Descriptors Atomic population Hierarchical clustering

Anmerkung:	© The Author(s) 2023

Übergeordnetes Werk:	Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 142(2023), 12 vom: 22. Nov.
Übergeordnetes Werk:	volume:142 ; year:2023 ; number:12 ; day:22 ; month:11

Links:	Volltext

DOI / URN:	10.1007/s00214-023-03034-4

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.
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650		4	\|a Descriptors \|7 (dpeaa)DE-He213
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700	1		\|a Daza, Martha C. \|4 aut
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912			\|a GBV_USEFLAG_A
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912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_31
912			\|a GBV_ILN_32
912			\|a GBV_ILN_39
912			\|a GBV_ILN_40
912			\|a GBV_ILN_60
912			\|a GBV_ILN_62
912			\|a GBV_ILN_63
912			\|a GBV_ILN_65
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_90
912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
912			\|a GBV_ILN_101
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_120
912			\|a GBV_ILN_138
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_206
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_250
912			\|a GBV_ILN_267
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2107
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2144
912			\|a GBV_ILN_2147
912			\|a GBV_ILN_2148
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
912			\|a GBV_ILN_2188
912			\|a GBV_ILN_2190
912			\|a GBV_ILN_2232
912			\|a GBV_ILN_2336
912			\|a GBV_ILN_2446
912			\|a GBV_ILN_2470
912			\|a GBV_ILN_2472
912			\|a GBV_ILN_2507
912			\|a GBV_ILN_2522
912			\|a GBV_ILN_2548
912			\|a GBV_ILN_4035
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4046
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4242
912			\|a GBV_ILN_4246
912			\|a GBV_ILN_4249
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4328
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4336
912			\|a GBV_ILN_4338
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Indexfelder

author_variant	d a r da dar a j e aj aje m d md m c d mc mcd
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allfields	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
spelling	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
allfields_unstemmed	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
allfieldsGer	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
allfieldsSound	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
language	English
source	Enthalten in Theoretical chemistry accounts 142(2023), 12 vom: 22. Nov. volume:142 year:2023 number:12 day:22 month:11
sourceStr	Enthalten in Theoretical chemistry accounts 142(2023), 12 vom: 22. Nov. volume:142 year:2023 number:12 day:22 month:11
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Acrylates QTAIM Descriptors Atomic population Hierarchical clustering
isfreeaccess_bool	true
container_title	Theoretical chemistry accounts
authorswithroles_txt_mv	Rincón, David A. @@aut@@ Escorcia, Ana J. @@aut@@ Doerr, Markus @@aut@@ Daza, Martha C. @@aut@@
publishDateDaySort_date	2023-11-22T00:00:00Z
hierarchy_top_id	25490971X
id	SPR053821963
language_de	englisch
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author	Rincón, David A.
spellingShingle	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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topic_title	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
topic	misc Acrylates misc QTAIM misc Descriptors misc Atomic population misc Hierarchical clustering
topic_unstemmed	misc Acrylates misc QTAIM misc Descriptors misc Atomic population misc Hierarchical clustering
topic_browse	misc Acrylates misc QTAIM misc Descriptors misc Atomic population misc Hierarchical clustering
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title	QTAIM based descriptors for the classification of acrylates
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title_full	QTAIM based descriptors for the classification of acrylates
author_sort	Rincón, David A.
journal	Theoretical chemistry accounts
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author_browse	Rincón, David A. Escorcia, Ana J. Doerr, Markus Daza, Martha C.
container_volume	142
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author-letter	Rincón, David A.
doi_str_mv	10.1007/s00214-023-03034-4
title_sort	qtaim based descriptors for the classification of acrylates
title_auth	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.
author2Str	Escorcia, Ana J. Doerr, Markus Daza, Martha C.
ppnlink	25490971X
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isOA_txt	true
hochschulschrift_bool	false
doi_str	10.1007/s00214-023-03034-4
up_date	2024-07-03T22:16:05.278Z
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score	7.4000826

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