MARC details
| 000 -LEADER |
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| fixed length control field |
02357nam a2200253Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER |
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| control field |
MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20250625162429.0 |
| 040 ## - CATALOGING SOURCE |
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| Transcribing agency |
CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) |
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| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) |
B-19344 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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| fixed length control field |
250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT |
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| Title |
Phenolic acids and their carboxylate anions: Thermodynamics of primary antioxidant action |
| 490 0# - SERIES STATEMENT |
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| Volume/sequential designation |
PhytoChemistry, 200, p.113254, 2022 |
| 520 3# - SUMMARY, ETC. |
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| Summary, etc. |
Phenolic acids represent naturally occurring antioxidants and play important role in free radicals scavenging. In this work, we have studied thermodynamics of the first step of primary antioxidant action for phenolic OH groups of benzoic and cinnamic acid derivatives, and their carboxylate anions. M06-2X/6-311++G(d,p)reaction enthalpies related to Hydrogen Atom Transfer (HAT), Single Electron Transfer - Proton Transfer (SET-PT), and Sequential Proton-Loss Electron-Transfer (SPLET)mechanisms were computed for model non-polar environment (benzene)and aqueous solution. The effect of acid structure on found reaction enthalpies was investigated, as well. For HAT, representing relevant reaction path in both environments, the lowest O-H bond dissociation enthalpies, BDE, were found for sinapic acid (347 kJ mol?1 in benzene and 337 kJ mol?1 in water). With two exceptions, carboxylate anions show lower BDEs than parent acids. In aqueous solution, enthalpies of the first step of SPLET from phenolic OH groups are low (135-199 kJ mol?1). It indicates thermodynamic feasibility of the mechanism for acids, as well as their carboxylate anions. Although enthalpies of electron transfer from dianions formed after successive deprotonations of carboxyl and phenolic groups in water are usually higher than BDEs, differences are within 25 kJ mol?1. Demethylation of OCH3 groups may affect radical scavenging activity of studied substances due to O-CH3 BDE considerably lower (230-269 kJ mol?1)in comparison to O-H ones. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
CHAIN-BREAKING ANTIOXIDANT |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
BOND DISSOCIATION ENTHALPY |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
IONIZATION POTENTIAL |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
PROTON AFFINITY |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
DEMETHYLATION |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Biela, M. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Kleinová, A. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Klein, E. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
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| Uniform Resource Identifier |
<a href="https://drive.google.com/file/d/1tO6YxMO5knjk2IRMT5JDM96SZi59ae0i/view?usp=drivesdk">https://drive.google.com/file/d/1tO6YxMO5knjk2IRMT5JDM96SZi59ae0i/view?usp=drivesdk</a> |
| Public note |
Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
Clasificación local |
| Koha item type |
Documentos solicitados |
