The Capacity of the R[OE(C6F5)2]2 (E = B, Al; R = C2H4, p-C6H4, m-C6H4) Complexes with Pyrazine and 3,3′-Bipyridine Towards Activation of Hydrogen Molecules

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The Capacity of the R[OE(C6F5)2]2 (E = B, Al; R = C2H4, p-C6H4, m-C6H4) Complexes with Pyrazine and 3,3′-Bipyridine Towards Activation of Hydrogen Molecules. / Лисовенко, Анна Сергеевна; Казаков, Игорь Владимирович.

в: Russian Journal of General Chemistry, Том 94, № 12, 27.01.2025, стр. 3296-3302.

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

BibTeX

@article{2033a0f55d0f4123abb411a2ca48dd04,

title = "The Capacity of the R[OE(C6F5)2]2 (E = B, Al; R = C2H4, p-C6H4, m-C6H4) Complexes with Pyrazine and 3,3′-Bipyridine Towards Activation of Hydrogen Molecules",

abstract = "Abstract: Thermodynamic parameters of the process of dissociation of the donor-acceptor complexes of bidentate Lewis acids R[OE(C6F5)2]2 (E = B, Al; R = C2H4, p-C6H4, m-C6H4) with pyrazine (pyz) and 3,3′-bipyridine (bipy) have been determined by means of quantum-chemical simulation (M06-2X/def2-TZVP). A combination of the bidentate Lewis acid and the bidentate Lewis base may result in the formation of one or two donor-acceptor bonds. The formation of the hos-guest type complexes can be observed in the case of the formation of two donor-acceptor bonds. The non-optimal size of the donor and the acceptor molecules has led to the strain in the formed cyclic compound, which can be reflected in the possibility of the heterolytic rupture of hydrogen molecule (into the Н+ and Н– ions), analogous to the Frustrated Lewis Pairs (FLP). The performed quantum-chemical simulations of the energy and thermodynamic parameters of the processes of activation of molecular hydrogen with the R[OE(C6F5)2]2·LB (E = B, Al; LB = pyz, bipy; R = C2H4, p-C6H4, m-C6H4) complexes in the gas phase have evidenced the prospects of further optimization of the size and acid-base properties of the bidentate donor and acceptor.",

keywords = "Frustrated Lewis Pairs (FLP), bidentate Lewis acids, donor-acceptor complex, quantum-chemical simulation",

author = "Лисовенко, {Анна Сергеевна} and Казаков, {Игорь Владимирович}",

year = "2025",

month = jan,

day = "27",

doi = "10.1134/S107036322412020X",

language = "English",

volume = "94",

pages = "3296--3302",

journal = "Russian Journal of General Chemistry",

issn = "1070-3632",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "12",

}

RIS

TY - JOUR

T1 - The Capacity of the R[OE(C6F5)2]2 (E = B, Al; R = C2H4, p-C6H4, m-C6H4) Complexes with Pyrazine and 3,3′-Bipyridine Towards Activation of Hydrogen Molecules

AU - Лисовенко, Анна Сергеевна

AU - Казаков, Игорь Владимирович

PY - 2025/1/27

Y1 - 2025/1/27

N2 - Abstract: Thermodynamic parameters of the process of dissociation of the donor-acceptor complexes of bidentate Lewis acids R[OE(C6F5)2]2 (E = B, Al; R = C2H4, p-C6H4, m-C6H4) with pyrazine (pyz) and 3,3′-bipyridine (bipy) have been determined by means of quantum-chemical simulation (M06-2X/def2-TZVP). A combination of the bidentate Lewis acid and the bidentate Lewis base may result in the formation of one or two donor-acceptor bonds. The formation of the hos-guest type complexes can be observed in the case of the formation of two donor-acceptor bonds. The non-optimal size of the donor and the acceptor molecules has led to the strain in the formed cyclic compound, which can be reflected in the possibility of the heterolytic rupture of hydrogen molecule (into the Н+ and Н– ions), analogous to the Frustrated Lewis Pairs (FLP). The performed quantum-chemical simulations of the energy and thermodynamic parameters of the processes of activation of molecular hydrogen with the R[OE(C6F5)2]2·LB (E = B, Al; LB = pyz, bipy; R = C2H4, p-C6H4, m-C6H4) complexes in the gas phase have evidenced the prospects of further optimization of the size and acid-base properties of the bidentate donor and acceptor.

AB - Abstract: Thermodynamic parameters of the process of dissociation of the donor-acceptor complexes of bidentate Lewis acids R[OE(C6F5)2]2 (E = B, Al; R = C2H4, p-C6H4, m-C6H4) with pyrazine (pyz) and 3,3′-bipyridine (bipy) have been determined by means of quantum-chemical simulation (M06-2X/def2-TZVP). A combination of the bidentate Lewis acid and the bidentate Lewis base may result in the formation of one or two donor-acceptor bonds. The formation of the hos-guest type complexes can be observed in the case of the formation of two donor-acceptor bonds. The non-optimal size of the donor and the acceptor molecules has led to the strain in the formed cyclic compound, which can be reflected in the possibility of the heterolytic rupture of hydrogen molecule (into the Н+ and Н– ions), analogous to the Frustrated Lewis Pairs (FLP). The performed quantum-chemical simulations of the energy and thermodynamic parameters of the processes of activation of molecular hydrogen with the R[OE(C6F5)2]2·LB (E = B, Al; LB = pyz, bipy; R = C2H4, p-C6H4, m-C6H4) complexes in the gas phase have evidenced the prospects of further optimization of the size and acid-base properties of the bidentate donor and acceptor.

KW - Frustrated Lewis Pairs (FLP)

KW - bidentate Lewis acids

KW - donor-acceptor complex

KW - quantum-chemical simulation

UR - https://www.mendeley.com/catalogue/8cbd6ee0-9d49-35d5-aa1c-ad3335c1dc3d/

U2 - 10.1134/S107036322412020X

DO - 10.1134/S107036322412020X

M3 - Article

VL - 94

SP - 3296

EP - 3302

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 12

ER -

ID: 128106439