The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study

The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene...
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Autor*in:	Tairen Long [verfasserIn] Haiyan Wan [verfasserIn] Jianqiang Zhang [verfasserIn] Jie Wu [verfasserIn] Jin-Xia Liang [verfasserIn] Chun Zhu [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field

Übergeordnetes Werk:	In: Frontiers in Chemistry - Frontiers Media S.A., 2014, 10(2022)
Übergeordnetes Werk:	volume:10 ; year:2022

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3389/fchem.2022.884105

Katalog-ID:	DOAJ043630324

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allfields	10.3389/fchem.2022.884105 doi (DE-627)DOAJ043630324 (DE-599)DOAJ1713f9d01a7b4c0c94a1470079f93dc5 DE-627 ger DE-627 rakwb eng QD1-999 Tairen Long verfasserin aut The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates. benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field Chemistry Haiyan Wan verfasserin aut Jianqiang Zhang verfasserin aut Jie Wu verfasserin aut Jin-Xia Liang verfasserin aut Chun Zhu verfasserin aut In Frontiers in Chemistry Frontiers Media S.A., 2014 10(2022) (DE-627)742224538 (DE-600)2711776-5 22962646 nnns volume:10 year:2022 https://doi.org/10.3389/fchem.2022.884105 kostenfrei https://doaj.org/article/1713f9d01a7b4c0c94a1470079f93dc5 kostenfrei https://www.frontiersin.org/articles/10.3389/fchem.2022.884105/full kostenfrei https://doaj.org/toc/2296-2646 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4338 GBV_ILN_4367 GBV_ILN_4700 AR 10 2022
spelling	10.3389/fchem.2022.884105 doi (DE-627)DOAJ043630324 (DE-599)DOAJ1713f9d01a7b4c0c94a1470079f93dc5 DE-627 ger DE-627 rakwb eng QD1-999 Tairen Long verfasserin aut The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates. benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field Chemistry Haiyan Wan verfasserin aut Jianqiang Zhang verfasserin aut Jie Wu verfasserin aut Jin-Xia Liang verfasserin aut Chun Zhu verfasserin aut In Frontiers in Chemistry Frontiers Media S.A., 2014 10(2022) (DE-627)742224538 (DE-600)2711776-5 22962646 nnns volume:10 year:2022 https://doi.org/10.3389/fchem.2022.884105 kostenfrei https://doaj.org/article/1713f9d01a7b4c0c94a1470079f93dc5 kostenfrei https://www.frontiersin.org/articles/10.3389/fchem.2022.884105/full kostenfrei https://doaj.org/toc/2296-2646 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4338 GBV_ILN_4367 GBV_ILN_4700 AR 10 2022
allfields_unstemmed	10.3389/fchem.2022.884105 doi (DE-627)DOAJ043630324 (DE-599)DOAJ1713f9d01a7b4c0c94a1470079f93dc5 DE-627 ger DE-627 rakwb eng QD1-999 Tairen Long verfasserin aut The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates. benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field Chemistry Haiyan Wan verfasserin aut Jianqiang Zhang verfasserin aut Jie Wu verfasserin aut Jin-Xia Liang verfasserin aut Chun Zhu verfasserin aut In Frontiers in Chemistry Frontiers Media S.A., 2014 10(2022) (DE-627)742224538 (DE-600)2711776-5 22962646 nnns volume:10 year:2022 https://doi.org/10.3389/fchem.2022.884105 kostenfrei https://doaj.org/article/1713f9d01a7b4c0c94a1470079f93dc5 kostenfrei https://www.frontiersin.org/articles/10.3389/fchem.2022.884105/full kostenfrei https://doaj.org/toc/2296-2646 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4338 GBV_ILN_4367 GBV_ILN_4700 AR 10 2022
allfieldsGer	10.3389/fchem.2022.884105 doi (DE-627)DOAJ043630324 (DE-599)DOAJ1713f9d01a7b4c0c94a1470079f93dc5 DE-627 ger DE-627 rakwb eng QD1-999 Tairen Long verfasserin aut The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates. benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field Chemistry Haiyan Wan verfasserin aut Jianqiang Zhang verfasserin aut Jie Wu verfasserin aut Jin-Xia Liang verfasserin aut Chun Zhu verfasserin aut In Frontiers in Chemistry Frontiers Media S.A., 2014 10(2022) (DE-627)742224538 (DE-600)2711776-5 22962646 nnns volume:10 year:2022 https://doi.org/10.3389/fchem.2022.884105 kostenfrei https://doaj.org/article/1713f9d01a7b4c0c94a1470079f93dc5 kostenfrei https://www.frontiersin.org/articles/10.3389/fchem.2022.884105/full kostenfrei https://doaj.org/toc/2296-2646 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4338 GBV_ILN_4367 GBV_ILN_4700 AR 10 2022
allfieldsSound	10.3389/fchem.2022.884105 doi (DE-627)DOAJ043630324 (DE-599)DOAJ1713f9d01a7b4c0c94a1470079f93dc5 DE-627 ger DE-627 rakwb eng QD1-999 Tairen Long verfasserin aut The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates. benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field Chemistry Haiyan Wan verfasserin aut Jianqiang Zhang verfasserin aut Jie Wu verfasserin aut Jin-Xia Liang verfasserin aut Chun Zhu verfasserin aut In Frontiers in Chemistry Frontiers Media S.A., 2014 10(2022) (DE-627)742224538 (DE-600)2711776-5 22962646 nnns volume:10 year:2022 https://doi.org/10.3389/fchem.2022.884105 kostenfrei https://doaj.org/article/1713f9d01a7b4c0c94a1470079f93dc5 kostenfrei https://www.frontiersin.org/articles/10.3389/fchem.2022.884105/full kostenfrei https://doaj.org/toc/2296-2646 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2003 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 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_4338 GBV_ILN_4367 GBV_ILN_4700 AR 10 2022
language	English
source	In Frontiers in Chemistry 10(2022) volume:10 year:2022
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topic_facet	benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field Chemistry
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container_title	Frontiers in Chemistry
authorswithroles_txt_mv	Tairen Long @@aut@@ Haiyan Wan @@aut@@ Jianqiang Zhang @@aut@@ Jie Wu @@aut@@ Jin-Xia Liang @@aut@@ Chun Zhu @@aut@@
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callnumber-first	Q - Science
author	Tairen Long
spellingShingle	Tairen Long misc QD1-999 misc benzo[a]pyrene misc Mn-corrolazine misc catalytic oxidation misc density functional theory calculations misc oriented external electric field misc Chemistry The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study
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topic_title	QD1-999 The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study benzo[a]pyrene Mn-corrolazine catalytic oxidation density functional theory calculations oriented external electric field
topic	misc QD1-999 misc benzo[a]pyrene misc Mn-corrolazine misc catalytic oxidation misc density functional theory calculations misc oriented external electric field misc Chemistry
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title	The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study
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title_full	The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study
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title_sort	high-effective catalytic degradation of benzo[a]pyrene by mn-corrolazine regulated by oriented external electric field: insight from dft study
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title_auth	The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study
abstract	The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates.
abstractGer	The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates.
abstract_unstemmed	The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates.
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title_short	The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study
url	https://doi.org/10.3389/fchem.2022.884105 https://doaj.org/article/1713f9d01a7b4c0c94a1470079f93dc5 https://www.frontiersin.org/articles/10.3389/fchem.2022.884105/full https://doaj.org/toc/2296-2646
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The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study

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