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Generation and Spectroscopic Identification of Selenofulminic Acid and Its Methyl and Cyano Derivatives (XCNSe, X=H, CH 3 , NC)
Author(s) -
Krebsz Melinda,
Májusi Gábor,
Pacsai Bálint,
Tarczay György,
Pasinszki Tibor
Publication year - 2012
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201103004
Subject(s) - nitrile , chemistry , matrix isolation , spectroscopy , cycloaddition , photochemistry , argon , infrared spectroscopy , organic chemistry , physics , quantum mechanics , catalysis
Evidence for the existence of nitrile selenides, potential 1,3‐dipolarophiles in cycloaddition reactions, has been provided by direct spectroscopic methods. The parent nitrile selenide, selenofulminic acid (HCNSe), and its methyl and cyano derivatives have been photolytically generated in an inert solid argon matrix from 1,2,5‐selenadiazoles by 280, 254, and 313 nm UV irradiation, respectively, and studied by ultraviolet spectroscopy and mid‐infrared spectroscopy. Ground‐state geometries have been obtained from quantum‐chemical calculations at the CCSD(T)/aug‐cc‐pVTZ level. Nitrile selenides are predicted to be linear with a relatively weak NSe bond.