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Cyanoisocyanoacetylene, N≡C−C≡C−N≡C
Author(s) -
Bartel Christoph,
Botschwina Peter,
Bürger Hans,
Guarnieri Antonio,
Heyl Änne,
Huckauf Aiko,
Lentz Dieter,
Merzliak Tatjana,
Mkadmi El Bachir
Publication year - 1998
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(19981102)37:20<2879::aid-anie2879>3.0.co;2-0
Subject(s) - chemistry , pyrolysis , ab initio quantum chemistry methods , ab initio , spectroscopy , computational chemistry , crystallography , molecule , organic chemistry , physics , quantum mechanics
Vacuum pyrolysis of the precursor complex [(CO) 5 Cr(CN−CCl=CF−CN)] resulted in the isolation and structure elucidation by molecular spectroscopy of isomer 1 . According to ab initio calculations 1 is 109 kJ mol −1 less stable than NC−C≡C−CN, which has been known for some time. An accurate equilibrium structure for 1 has been determined with mixed experimental and theoretical methods.