Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Donor-Acceptor Complexes between 1,2,5-Chalcogenadiazoles (Te, Se, S) and the Pseudohalides CN- and XCN- (X=O, S, Se, Te). / Semenov, Nikolay A.; Gorbunov, Dmitry E.; Shakhova, Margarita V. и др.
в: Chemistry - A European Journal, Том 24, № 49, 03.09.2018, стр. 12983-12991.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Donor-Acceptor Complexes between 1,2,5-Chalcogenadiazoles (Te, Se, S) and the Pseudohalides CN- and XCN- (X=O, S, Se, Te)
AU - Semenov, Nikolay A.
AU - Gorbunov, Dmitry E.
AU - Shakhova, Margarita V.
AU - Salnikov, Georgy E.
AU - Bagryanskaya, Irina Y.
AU - Korolev, Valery V.
AU - Beckmann, Jens
AU - Gritsan, Nina P.
AU - Zibarev, Andrey V.
N1 - © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
PY - 2018/9/3
Y1 - 2018/9/3
N2 - Donor-acceptor (D-A) complexes between 3,4-dicyano-1,2,5-chalcogenadiazoles [chalcogen=Te (1a), Se (1b), S (1c)] and the pseudohalides CN- and XCN- (X=O, S, Se, Te) were studied experimentally and theoretically. For 1a, they were isolated as [K(18-crown-6)][1a-CN] (2), [K(18-crown-6)][1a-NCO] (3), [K(18-crown-6)][1a-SCN] (4), [K(18-crown-6)][1a-SeCN] (5), and [K][1a-NCSe] (6) and characterized by X-ray diffraction (XRD), UV/Vis and NMR spectroscopy, and DFT and QTAIM calculations. For 1b and 1c, the complexes were not isolated due to unfavorable thermodynamics. In all isolated complexes, the D-A bonds, stabilized by negative hyperconjugation, were longer than the sum of the covalent radii and shorter than the sum of the van der Waals radii of the bonded atoms. In mixtures of 1a, F-, and SeCN-, the complex [1a-F]- was selectively formed in accordance with thermodynamics. The reaction of 1a with SeCN- and the cyclic trimeric perfluoro-ortho-phenylene mercury afforded the complex [K(18-crown-6)][SCN](o-C6F4Hg)3, which was characterized by XRD.
AB - Donor-acceptor (D-A) complexes between 3,4-dicyano-1,2,5-chalcogenadiazoles [chalcogen=Te (1a), Se (1b), S (1c)] and the pseudohalides CN- and XCN- (X=O, S, Se, Te) were studied experimentally and theoretically. For 1a, they were isolated as [K(18-crown-6)][1a-CN] (2), [K(18-crown-6)][1a-NCO] (3), [K(18-crown-6)][1a-SCN] (4), [K(18-crown-6)][1a-SeCN] (5), and [K][1a-NCSe] (6) and characterized by X-ray diffraction (XRD), UV/Vis and NMR spectroscopy, and DFT and QTAIM calculations. For 1b and 1c, the complexes were not isolated due to unfavorable thermodynamics. In all isolated complexes, the D-A bonds, stabilized by negative hyperconjugation, were longer than the sum of the covalent radii and shorter than the sum of the van der Waals radii of the bonded atoms. In mixtures of 1a, F-, and SeCN-, the complex [1a-F]- was selectively formed in accordance with thermodynamics. The reaction of 1a with SeCN- and the cyclic trimeric perfluoro-ortho-phenylene mercury afforded the complex [K(18-crown-6)][SCN](o-C6F4Hg)3, which was characterized by XRD.
KW - Anions
KW - Chalcogens
KW - Donor-acceptor systems
KW - Pseudohalides
KW - Receptors
KW - pseudohalides
KW - receptors
KW - donor–acceptor systems
KW - chalcogens
KW - anions
KW - COORDINATION CHEMISTRY
KW - HETEROSPIN S-1
KW - DESIGN
KW - X-RAY-STRUCTURE
KW - CHALCOGEN
KW - MERCURY
KW - donor-acceptor systems
KW - CHARGE-TRANSFER COMPLEXES
KW - ANION RECOGNITION
KW - DERIVATIVES
KW - EFFICIENT
UR - http://www.scopus.com/inward/record.url?scp=85051116252&partnerID=8YFLogxK
U2 - 10.1002/chem.201802257
DO - 10.1002/chem.201802257
M3 - Article
C2 - 29882626
AN - SCOPUS:85051116252
VL - 24
SP - 12983
EP - 12991
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
SN - 0947-6539
IS - 49
ER -
ID: 16072583