title: The Existence of Tricyanomethane.
abstract: Calcium tricyanomethanide reacts with hydrogen fluoride under formation of tricyanomethane and Ca(HF2)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(3v) symmetry of the molecule with regular C-H (109.8 pm), C-C (146.7 pm), and C≡N (114.7 pm) bonds.
authors.affiliation: Department of Chemistry, Ludwig Maximilian University Munich, Butenandtstrasse 5-13, 81377 Munich (Germany).
authors.forename: Theresa
authors.initials: T
authors.lastname: Soltner
authors.affiliation: Department of Chemistry, Ludwig Maximilian University Munich, Butenandtstrasse 5-13, 81377 Munich (Germany).
authors.forename: Jonas
authors.initials: J
authors.lastname: Häusler
authors.affiliation: Department of Chemistry, Ludwig Maximilian University Munich, Butenandtstrasse 5-13, 81377 Munich (Germany). andreas.kornath@cup.uni-muenchen.de.
authors.forename: Andreas J
authors.initials: AJ
authors.lastname: Kornath
keywords: cyanoform; hydrogen fluoride; quantum chemistry; tricyanomethane; vibrational spectroscopy