COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL

COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL

ABSTRACT In the present work, the considered hydrogen abstraction (HAT) reactions of CCl3H molecule driven by three different small anions MO− (M = Be, B, and Al) have been investigated using electronic structure calculations. While full geometry optimizations were operated to locate all o...

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Autores principales: Junxi,Liang, Fupeng,Zhang, Yu,Duan, Jun,Bai, Qiong,Su, Zhenhua,Li, Lili,Zhang
Lenguaje:English
Publicado: Sociedad Chilena de Química 2021
Materias:
Diatomic anion
H-atom abstraction
quantum chemical calculation
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305273
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spelling oai:scielo:S0717-970720210003052732021-10-14COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND ALJunxi,LiangFupeng,ZhangYu,DuanJun,BaiQiong,SuZhenhua,LiLili,Zhang Diatomic anion H-atom abstraction quantum chemical calculation ABSTRACT In the present work, the considered hydrogen abstraction (HAT) reactions of CCl3H molecule driven by three different small anions MO− (M = Be, B, and Al) have been investigated using electronic structure calculations. While full geometry optimizations were operated to locate all of the relevant stationary points using the DFT-BHandHLYP/aug-cc-pVTZ level, the potential-energy profiles were constructed using the coupled-cluster theory with extrapolation to complete basis set CCSD(T)/CBS. Our theoretical findings suggest that the most favored pathway determined for the HAT reactions mainly stems from the MO− type, namely, for facilitating the HAT pathway the B atom is predicted to be an inherent key in the BO−-reaction whereas it becomes O atom in both BeO−- and AlO−-reactions. Of the three favored pathways obtained here, the activations of the CCl3H in the presence of both BeO− and AlO− anions are significantly efficient, in which the energy barrier for the cleavage of the C-H bond with the assistance of BeO− was to be relatively low. Again, through the transition state theory the rate constants at 298-1000 K are also evaluated for the most favored HAT reactions studied here, indicating the lower the temperature, the faster the BO− chemical reaction.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.66 n.3 20212021-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305273en10.4067/S0717-97072021000305273
institution Scielo Chile
collection Scielo Chile
language English
topic Diatomic anion
H-atom abstraction
quantum chemical calculation
spellingShingle Diatomic anion
H-atom abstraction
quantum chemical calculation
Junxi,Liang
Fupeng,Zhang
Yu,Duan
Jun,Bai
Qiong,Su
Zhenhua,Li
Lili,Zhang
COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL
description ABSTRACT In the present work, the considered hydrogen abstraction (HAT) reactions of CCl3H molecule driven by three different small anions MO− (M = Be, B, and Al) have been investigated using electronic structure calculations. While full geometry optimizations were operated to locate all of the relevant stationary points using the DFT-BHandHLYP/aug-cc-pVTZ level, the potential-energy profiles were constructed using the coupled-cluster theory with extrapolation to complete basis set CCSD(T)/CBS. Our theoretical findings suggest that the most favored pathway determined for the HAT reactions mainly stems from the MO− type, namely, for facilitating the HAT pathway the B atom is predicted to be an inherent key in the BO−-reaction whereas it becomes O atom in both BeO−- and AlO−-reactions. Of the three favored pathways obtained here, the activations of the CCl3H in the presence of both BeO− and AlO− anions are significantly efficient, in which the energy barrier for the cleavage of the C-H bond with the assistance of BeO− was to be relatively low. Again, through the transition state theory the rate constants at 298-1000 K are also evaluated for the most favored HAT reactions studied here, indicating the lower the temperature, the faster the BO− chemical reaction.
author Junxi,Liang
Fupeng,Zhang
Yu,Duan
Jun,Bai
Qiong,Su
Zhenhua,Li
Lili,Zhang
author_facet Junxi,Liang
Fupeng,Zhang
Yu,Duan
Jun,Bai
Qiong,Su
Zhenhua,Li
Lili,Zhang
author_sort Junxi,Liang
title COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL
title_short COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL
title_full COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL
title_fullStr COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL
title_full_unstemmed COMPARATIVE INSIGHTS INTO HYDROGEN ABSTRACTION OF CCL3H BY SMALL OXYGEN-CONTAINING ANIONS MO− WITH M = BE, B, AND AL
title_sort comparative insights into hydrogen abstraction of ccl3h by small oxygen-containing anions mo− with m = be, b, and al
publisher Sociedad Chilena de Química
publishDate 2021
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305273
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