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 00:00:00 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), Vol. 55:1
• Country of Publication: United States
• Language: English

Related Subjects

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