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Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands : A Computational Study. / El-Hamdi, Majid; Timoshkin, Alexey Y.

в: Journal of Computational Chemistry, Том 40, № 21, 05.08.2019, стр. 1892-1901.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

El-Hamdi, M & Timoshkin, AY 2019, 'Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands: A Computational Study', Journal of Computational Chemistry, Том. 40, № 21, стр. 1892-1901. https://doi.org/10.1002/jcc.25845

APA

El-Hamdi, M., & Timoshkin, A. Y. (2019). Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands: A Computational Study. Journal of Computational Chemistry, 40(21), 1892-1901. https://doi.org/10.1002/jcc.25845

Vancouver

El-Hamdi M, Timoshkin AY. Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands: A Computational Study. Journal of Computational Chemistry. 2019 Авг. 5;40(21):1892-1901. https://doi.org/10.1002/jcc.25845

Author

El-Hamdi, Majid ; Timoshkin, Alexey Y. / Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands : A Computational Study. в: Journal of Computational Chemistry. 2019 ; Том 40, № 21. стр. 1892-1901.

BibTeX

@article{339c5604c6564acaba74d84106340c39,
title = "Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands: A Computational Study",
abstract = "A series of new donor–acceptor cryptands, where pyramidalized donor (azaadamantane) and acceptor (bora/ala/adamantane) molecules are spatially oriented toward each other and linked via aromatic spacer, are constructed and computationally studied at M06-2X and ωB97X-D levels of theory. Kinetic stability of the perfluorinated bora- and ala-adamantane with respect to F migration to group 13 element is demonstrated. The effectiveness of the constructed cryptands, featuring pyramidalized perfluorinated acceptor moieties, in the heterolytic splitting of molecular hydrogen is predicted. Hydrogen splitting is highly exothermic and exergonic and is accompanied by small activation barriers. The most promising candidates for the experimental studies are identified.",
keywords = "cryptands, DFT study, hydrogen splitting, Lewis acids, Lewis bases, ACTIVATION, COMPLEXES, REACTIVITY, FRUSTRATED LEWIS PAIRS, SUPERACIDS, DENSITY FUNCTIONALS, DIHYDROGEN, 1-BORAADAMANTANE, BASIS-SETS, BOND",
author = "Majid El-Hamdi and Timoshkin, {Alexey Y.}",
note = "Publisher Copyright: {\textcopyright} 2019 Wiley Periodicals, Inc.",
year = "2019",
month = aug,
day = "5",
doi = "10.1002/jcc.25845",
language = "English",
volume = "40",
pages = "1892--1901",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "21",

}

RIS

TY - JOUR

T1 - Hydrogen Splitting By Pyramidalized 13–15 Donor–Acceptor Cryptands

T2 - A Computational Study

AU - El-Hamdi, Majid

AU - Timoshkin, Alexey Y.

N1 - Publisher Copyright: © 2019 Wiley Periodicals, Inc.

PY - 2019/8/5

Y1 - 2019/8/5

N2 - A series of new donor–acceptor cryptands, where pyramidalized donor (azaadamantane) and acceptor (bora/ala/adamantane) molecules are spatially oriented toward each other and linked via aromatic spacer, are constructed and computationally studied at M06-2X and ωB97X-D levels of theory. Kinetic stability of the perfluorinated bora- and ala-adamantane with respect to F migration to group 13 element is demonstrated. The effectiveness of the constructed cryptands, featuring pyramidalized perfluorinated acceptor moieties, in the heterolytic splitting of molecular hydrogen is predicted. Hydrogen splitting is highly exothermic and exergonic and is accompanied by small activation barriers. The most promising candidates for the experimental studies are identified.

AB - A series of new donor–acceptor cryptands, where pyramidalized donor (azaadamantane) and acceptor (bora/ala/adamantane) molecules are spatially oriented toward each other and linked via aromatic spacer, are constructed and computationally studied at M06-2X and ωB97X-D levels of theory. Kinetic stability of the perfluorinated bora- and ala-adamantane with respect to F migration to group 13 element is demonstrated. The effectiveness of the constructed cryptands, featuring pyramidalized perfluorinated acceptor moieties, in the heterolytic splitting of molecular hydrogen is predicted. Hydrogen splitting is highly exothermic and exergonic and is accompanied by small activation barriers. The most promising candidates for the experimental studies are identified.

KW - cryptands

KW - DFT study

KW - hydrogen splitting

KW - Lewis acids

KW - Lewis bases

KW - ACTIVATION

KW - COMPLEXES

KW - REACTIVITY

KW - FRUSTRATED LEWIS PAIRS

KW - SUPERACIDS

KW - DENSITY FUNCTIONALS

KW - DIHYDROGEN

KW - 1-BORAADAMANTANE

KW - BASIS-SETS

KW - BOND

UR - http://www.scopus.com/inward/record.url?scp=85065040553&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/hydrogen-splitting-pyramidalized-1315-donoracceptor-cryptands-computational-study

U2 - 10.1002/jcc.25845

DO - 10.1002/jcc.25845

M3 - Article

AN - SCOPUS:85065040553

VL - 40

SP - 1892

EP - 1901

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 21

ER -

ID: 42776098