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

Abstract

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.

Authors:
; ;
Publication Date:
OSTI Identifier:
6909375
Resource Type:
Journal Article
Journal Name:
J. Gen. Chem. USSR (Engl. Transl.); (United States)
Additional Journal Information:
Journal Volume: 55:1
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Tupitsyn, I F, Kane, A A, and Shibaev, A Yu. Quantum-chemical investigation of the characteristics of the ''collective'' electronic properties of molecules of oxo derivatives of five-membered saturated heterocycles. United States: N. p., 1985. Web.
Tupitsyn, I F, Kane, A A, & Shibaev, A Yu. Quantum-chemical investigation of the characteristics of the ''collective'' electronic properties of molecules of oxo derivatives of five-membered saturated heterocycles. United States.
Tupitsyn, I F, Kane, A A, and Shibaev, A Yu. 1985. "Quantum-chemical investigation of the characteristics of the ''collective'' electronic properties of molecules of oxo derivatives of five-membered saturated heterocycles". United States.
@article{osti_6909375,
title = {Quantum-chemical investigation of the characteristics of the ''collective'' electronic properties of molecules of oxo derivatives of five-membered saturated heterocycles},
author = {Tupitsyn, I F and Kane, A A and Shibaev, A Yu},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/6909375}, journal = {J. Gen. Chem. USSR (Engl. Transl.); (United States)},
number = ,
volume = 55:1,
place = {United States},
year = {Mon Jul 01 00:00:00 EDT 1985},
month = {Mon Jul 01 00:00:00 EDT 1985}
}