NDLI: Donor-acceptor coordination of anions by chalcogen atoms of 1,2,5-chalcogenadiazoles

Content Provider	Springer Nature Link
Author	Semev, N. A. Lonchakov, A. V. Gritsan, N. P. Zibarev, A. V.
Copyright Year	2015
Abstract	Synthetic, structural, and thermodynamic aspects of the recently discovered new reaction, donor-acceptor coordination of anions (A$^{–}$) by chalcogen atoms (E) of 1,2,5-chalcogenadiazoles, are considered. According to the quantum chemical calculations, the charge transfer from A$^{–}$ to the heterocycle via the mechanism of negative hyperconjugation (i.e., from the MO of the lone pair of A$^{–}$ to the virtual σ* orbital of the E—N bond of chalcogenadiazole) depends on the nature of E and A$^{–}$, being 0.42—0.52 and 0.30—0.44 e in terms of the Mulliken and NBO methods, respectively. According to the X-ray diffraction data, the E—A$^{–}$ coordinate bond is always longer than the sum of the covalent radii but shorter than the sum of the van der Waals radii of the atoms forming the bond. The E—A$^{–}$ bond energy varies in a wide range, from ~25 kcal mol$^{–1}$ comparable to the energy of weak covalent bonds (e.g., internal N—N bond in organic azides) to ~86 kcal mol$^{–1}$ comparable to the C—C bond energy in organic compounds. The quantum chemical estimations of the thermodynamics of the donor-acceptor coordination of the anions by the chalcogen atoms of 1,2,5-chalcogenadiazoles indicate that for E = Te and Se this reaction may be of general character also covering E = S in some cases.
Starting Page	499
Ending Page	510
Page Count	12
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	64
Issue Number	3
e-ISSN	15739171
Language	English
Publisher	Springer US
Publisher Date	2015-11-19
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	anions donor-acceptor interactions density functional theory 1,2,5-chalcogenadiazoles Chemistry/Food Science Organic Chemistry Inorganic Chemistry
Content Type	Text
Resource Type	Book Review
Subject	Chemistry

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