Dependence of the reactivity of allophanates on the conformation of the main chain

Journal Article · Fri Oct 31 23:00:00 EST 1986 · Theor. Exp. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00521164· OSTI ID:6192022

Kozak, N V; Nizel'skii, Yu N

The CNDO/2 method was used to investigate the conformation and structure of alkyl-substituted allophanates. The possibility of the existence of isomers both with coplanar and with noncoplanar main chains NCNC was studied. It was shown that the formation of conformers with a cis-structure of the ester group is more probable. On the basis of an analysis of the dependence of the reactivity on the structure of the main chain, hypotheses were advanced on the role of the more stable conformers in various channels of polyaddition of isocyanates.

• Research Organization: Institute of Chemistry and High-Molecular-Weight Compounds, Kiev, USSR
• OSTI ID: 6192022
• Journal Information: Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 22:3; ISSN TEXCA
• Country of Publication: United States
• Language: Russian

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ATOMIC MODELS
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
CONFORMATIONAL CHANGES
CORRELATIONS
DIPOLE MOMENTS
ELECTRON CORRELATION
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY
HYDROGEN TRANSFER
ISOCYANATES
ISOMERS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
MOLECULES
OPTIMIZATION
POLYATOMIC MOLECULES
POLYMERIZATION
QUANTUM MECHANICS
REACTION INTERMEDIATES
SIMULATION
VALENCE