Quantum-chemical investigation of five-membered saturated heterocycles
The objects of the authors' investigation were five-membered rings with ine heteroatom in the ring, viz., tetrahydrofuran, tetrahydrothiophene, pyrrolidine, and N-methylpyrrolidine, as well as several 1,2- and 1,3-diheterocyclopentanes, viz., 1,2-dioxolane, 1,2-pyrazolidine, 1,3-dioxolane, 1,3-dithiolane, N,N'-dimethyl-1,3-imidazolidine, and N-methyl-1.3-oxazolidine. It is shown that among the various semiempirical variations of the SCF MO LCAO approximation, the MNDO method correctly and most accurately reproduces the equilibrium geometry of molecules of saturated five-membered heterocycles. The MINDO/3 method produces smaller deviations of the first ionization potentials from the experimental values than do the MNDO and CNDO/2 methods. An analysis of the photoelectron spectra has been carried out by this method on the basis of the data from calculations.
- OSTI ID:
- 7004781
- 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
400201* -- Chemical & Physicochemical Properties
ALKANES
AMINES
AZOLES
CHEMICAL BONDS
CHEMICAL SHIFT
DIAGRAMS
DIPOLE MOMENTS
ENTHALPY
FORMATION HEAT
FURANS
HETEROCYCLIC COMPOUNDS
HYDROCARBONS
IMIDAZOLES
LCAO METHOD
NMR SPECTRA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXADIAZOLES
PENTANE
PHYSICAL PROPERTIES
PYRROLES
PYRROLIDINES
REACTION HEAT
SPECTRA
THERMODYNAMIC PROPERTIES
THIOPHENE