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The Existence of Tricyanomethane
Author(s) -
Soltner Theresa,
Häusler Jonas,
Kornath Andreas J.
Publication year - 2015
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/anie.201506753
Subject(s) - raman spectroscopy , molecule , chemistry , quantum chemical , hydrogen bond , infrared spectroscopy , symmetry (geometry) , crystallography , physics , organic chemistry , quantum mechanics , mathematics , geometry
Calcium tricyanomethanide reacts with hydrogen fluoride under formation of tricyanomethane and Ca(HF 2 ) 2 . Tricyanomethane is stable below −40 °C and was characterized by IR, Raman, and NMR spectroscopy. The vibrational spectra were compared to the quantum‐chemical frequencies at the PBE1PBE/6‐311G(3df,3dp) level of theory and confirm the predicted C 3 v symmetry of the molecule with regular CH (109.8 pm), CC (146.7 pm), and CN (114.7 pm) bonds.