Quantum-chemical investigation of the mutual influences between structural fragments in oxo derivatives of five-membered saturated heterocycles in the ground and reactive states
The purpose of this work was to study the possibilities of the application of the semiempirical SCF MO LCAO method in the CNDO/2 and MINDO/3 variants to discovering laws between the sequences of variation of calculated characteristics which are dependent mainly on the electronic structure of methylene or carbonyl groups and the chemical shifts in /sup 13/C and /sup 1/H NMR spectra, the frequencies of stretching vibrations in the IR spectra, and the constants of the kinetic CH acidity of a large group of oxo derivatives of saturated heterocycles. Besides the local electron density, comparable contributions are made to the value of the chemical shift of a carbon atom directly attached to a cyclic atom by the diamagnetic component of the shielding and the effect of the intramolecular electric field of the lone pairs.
- OSTI ID:
- 7033365
- Journal Information:
- J. Gen. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Gen. Chem. USSR (Engl. Transl.); (United States) Vol. 55:1, PT 2; ISSN JGCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400102* -- Chemical & Spectral Procedures
CARBON 13
CARBON ISOTOPES
CARBONYLS
CHEMICAL BONDS
CHEMICAL SHIFT
DIAGRAMS
ELECTRON DENSITY
EVEN-ODD NUCLEI
HETEROCYCLIC COMPOUNDS
HYDROGEN 1
HYDROGEN ISOTOPES
INFRARED SPECTRA
ISOTOPES
LIGHT NUCLEI
NMR SPECTRA
NUCLEI
ODD-EVEN NUCLEI
ORGANIC COMPOUNDS
SPECTRA
STABLE ISOTOPES