Quantum-chemical investigation of the characteristics of the ''collective'' electronic properties of molecules of oxo derivatives of five-membered saturated heterocycles

Journal Article · Mon Jul 01 04:00:00 EDT 1985 · J. Gen. Chem. USSR (Engl. Transl.); (United States)

OSTI ID:6909375

Tupitsyn, I F; Kane, A A; Shibaev, A Yu

The results obtained by the MINDO/3 method for all the oxo derivatives of five-membered saturated heterocycles are shown here to be in better agreement with the experimental ionization potentials and more accurately describe the orbital energies and the structure of the highest occupied MO's than do the results obtained by the CNDO/2 and MNDO methods. The decisive role of the inductive effect of the heteroatoms introduced into the cyclopentanone molecule and of a carbonyl group introduced into the molecules of the original heterocycles on the first ionization potentials of their oxo derivatives has been demonstrated.

• OSTI ID: 6909375
• Journal Information: J. Gen. Chem. USSR (Engl. Transl.); (United States), Journal Name: J. Gen. Chem. USSR (Engl. Transl.); (United States) Vol. 55:1; ISSN JGCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CARBONYLS
CHEMICAL BONDS
DIAGRAMS
DIPOLE MOMENTS
ENTHALPY
FORMATION HEAT
HETEROCYCLIC COMPOUNDS
IONIZATION POTENTIAL
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
REACTION HEAT
THERMODYNAMIC PROPERTIES