Synthesis, /sup 13/C and /sup 19/F NMR spectra, and quantum-chemical calculations of halonitromethanes

Journal Article · Wed Dec 10 04:00:00 EST 1986 · J. Gen. Chem. USSR (Engl. Transl.); (United States)

OSTI ID:5354842

Shestov, V I; Zavel'skii, V O; Brel', V K; Fetisov, V I; Ezhov, V V; Martynov, I V

With the object of studying the influence of the redistribution of electron density on /sup 13/C NMR and /sup 19/F chemical shifts seven halonitromethanes were synthesized and their /sup 13/C and /sup 19/F NMR spectra were determined. Calculations were made of the compounds synthesized and similar compounds by various quantum-chemical methods. On the whole, the chemical shifts correlate with the charge distribution in the magnetic-shielding constant.

• Research Organization: Institute of Physiologically Active Substances, Chernogolovka (USSR)
• OSTI ID: 5354842
• Journal Information: J. Gen. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Gen. Chem. USSR (Engl. Transl.); (United States) Vol. 56:6; ISSN JGCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CARBON 13
CARBON ISOTOPES
CHARGE DISTRIBUTION
CHEMICAL EXPLOSIVES
CHEMICAL SHIFT
CHLORINATED ALIPHATIC HYDROCARBONS
CHLOROFORM
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
DEUTERIUM COMPOUNDS
ELECTRON DENSITY
ELECTRONEGATIVITY
ELECTRONIC STRUCTURE
ENERGY LEVELS
EVEN-ODD NUCLEI
EXPLOSIVES
FLUORINE 19
FLUORINE ISOTOPES
HALOGENATED ALIPHATIC HYDROCARBONS
HYDROGEN COMPOUNDS
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
MECHANICS
NITRO COMPOUNDS
NITROMETHANE
NMR SPECTRA
NUCLEI
ODD-EVEN NUCLEI
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
QUANTUM MECHANICS
SIMULATION
SPECTRA
STABLE ISOTOPES
SYNTHESIS