Ester-group conformations in carbamates, allophanates, and methacrylates
Journal Article
·
· J. Struct. Chem. (Engl. Transl.); (United States)
As differing conclusions have been drawn on the possible structure of the ester group, we consider the various conformers of methyl N-methylcarbamate, methyl ..cap alpha..,..gamma..-dimethylallophanate, and methyl methacrylate as examined by the CNDO/2 method with complete geometrical-parameter optimization. The contribution from a given conformation is estimated from the change in the total energy of the molecule. The geometry has been optimized. The total energies and dipole moments for the various conformers are given.
- OSTI ID:
- 5355126
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:2; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Dependence of the reactivity of allophanates on the conformation of the main chain
LC50 values for rats acutely exposed to vapors of acrylic and methacrylic acid esters
Electron-sensitive resists. II. Positive resists derived from high polymers of methyl methacrylate, methyl. cap alpha. -chloroacrylate, and hexyl methacrylate. [Electron beam irradiation]
Journal Article
·
Fri Oct 31 23:00:00 EST 1986
· Theor. Exp. Chem. (Engl. Transl.); (United States)
·
OSTI ID:6192022
LC50 values for rats acutely exposed to vapors of acrylic and methacrylic acid esters
Conference
·
Mon Dec 31 23:00:00 EST 1984
· J. Toxicol. Environ. Health; (United States)
·
OSTI ID:5799934
Electron-sensitive resists. II. Positive resists derived from high polymers of methyl methacrylate, methyl. cap alpha. -chloroacrylate, and hexyl methacrylate. [Electron beam irradiation]
Journal Article
·
Sat Dec 31 23:00:00 EST 1977
· J. Appl. Polym. Sci.; (United States)
·
OSTI ID:5211195
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
ATOMIC MODELS
BINDING ENERGY
CARBAMIC ACID ESTERS
CARBOXYLIC ACID ESTERS
CHEMICAL REACTIONS
COMPLEXOMETRY
ELECTRONIC STRUCTURE
ENERGY
ESTERS
ISOMERIZATION
MATHEMATICAL MODELS
MECHANICS
METHACRYLIC ACID ESTERS
MOLECULAR MODELS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
QUANTUM MECHANICS
STEREOCHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BINDING ENERGY
CARBAMIC ACID ESTERS
CARBOXYLIC ACID ESTERS
CHEMICAL REACTIONS
COMPLEXOMETRY
ELECTRONIC STRUCTURE
ENERGY
ESTERS
ISOMERIZATION
MATHEMATICAL MODELS
MECHANICS
METHACRYLIC ACID ESTERS
MOLECULAR MODELS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
QUANTUM MECHANICS
STEREOCHEMISTRY