| Literature DB >> 26381297 |
Theresa Soltner1, Jonas Häusler1, Andreas J Kornath2.
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.Entities:
Keywords: cyanoform; hydrogen fluoride; quantum chemistry; tricyanomethane; vibrational spectroscopy
Year: 2015 PMID： 26381297 DOI： 10.1002/anie.201506753
Source DB: PubMed Journal: Angew Chem Int Ed Engl ISSN： 1433-7851 Impact factor: 15.336