Related Experiment Video
Updated: Jun 19, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Conformational and structural determination of F(2)NC(O)F and F(2)NC(O)NCO. A joint experimental and theoretical
Mauricio F Erben1, Juan M Padró, Helge Willner
1CEQUINOR (UNLP-CONICET, CCT La Plata), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 962, La Plata (CP 1900), República Argentina.
Abstract:
The vibrational properties of two difluoroaminocarbonyl species were analyzed by recording the FTIR spectra of the vapor for difluoroaminocarbonyl fluoride, F(2)NC(O)F, and difluoroaminocarbonyl isocyanate, F(2)NC(O)NCO. Moreover, the Raman spectrum of liquid F(2)NC(O)NCO was obtained. Vibrational assignments were made on the basis of a normal coordinate analysis and the evaluation of the band contours appearing in the FTIR spectrum of the vapor. The conformational space of both difluoroaminocarbonyl derivatives were studied by using the B3LYP and MP2 level of theory with extended basis sets [6-311+G(3df) and aug-cc-pVTZ]. Only one conformation belonging to the C(1) symmetry point group is expected for F(2)NC(O)F, whereas the overall evaluation of experimental and theoretical results suggests the existence of a mixture of two conformers for F(2)NC(O)NCO at room temperature. Its relative abundance of the most stable syn form (C=O double bond syn with respect to the N=C=O group) was estimated to be 56(5) %.
More Related Videos
14:55Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
09:15Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
Published on: January 10, 2018
Related Concept Videos
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
Experimental Determination of Chemical Formula
Determination of Crystal Structures
Method of Joints: Problem Solving II
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Structural Classification of Joints
A fibrous joint is where the adjacent bones are united by fibrous connective...