Rotational barriers. 1. 1,2-dihaloethanes
Journal Article
·
· J. Phys. Chem.; (United States)
The rotational barrier about the C-C bond of 1,2-dichloroethane has been calculated by using several basis sets (4-31G, 6-31G*, 6-31+G*, and 6-31++G**) and including electron correlation. Corrections for zero-point energy differences, and the differences in enthalpy change from 0 to 298 K, were made by using the calculated geometries and vibrational frequencies. The trans/gauche energy difference was found to be 1.39 kcal/mol as compared to the observed value, 1.1 +/- 0.1 kcal/mol. The intramolecular interactions in the several rotamers are discussed. The trans/gauche energy difference for 1,2-difluoroethane also was calculated (MP3/6-311++G**) and was found to be 0.76 kcal/mol favoring the gauche conformer, again in good agreement with the experimental value of 0.57 +/- 0.09 kcal/mol. The trend in trans/gauche energy differences in the series n-butane, 1,2-dichloroethane, 1,2-difluoroethane is noted.
- Research Organization:
- Yale Univ., New Haven, CT
- OSTI ID:
- 6137651
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:13; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKANES
BOND ANGLE
BOND LENGTHS
CHLORINATED ALIPHATIC HYDROCARBONS
DATA
DIMENSIONS
ENERGY LEVELS
ENTHALPY
ETHANE
EXCITED STATES
FLUORINATED ALIPHATIC HYDROCARBONS
GROUND STATES
HALOGENATED ALIPHATIC HYDROCARBONS
HYDROCARBONS
INFORMATION
LENGTH
LOW TEMPERATURE
MEDIUM TEMPERATURE
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PHYSICAL PROPERTIES
POTENTIALS
ROTATIONAL STATES
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
ULTRALOW TEMPERATURE
VERY LOW TEMPERATURE
400201* -- Chemical & Physicochemical Properties
ALKANES
BOND ANGLE
BOND LENGTHS
CHLORINATED ALIPHATIC HYDROCARBONS
DATA
DIMENSIONS
ENERGY LEVELS
ENTHALPY
ETHANE
EXCITED STATES
FLUORINATED ALIPHATIC HYDROCARBONS
GROUND STATES
HALOGENATED ALIPHATIC HYDROCARBONS
HYDROCARBONS
INFORMATION
LENGTH
LOW TEMPERATURE
MEDIUM TEMPERATURE
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PHYSICAL PROPERTIES
POTENTIALS
ROTATIONAL STATES
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
ULTRALOW TEMPERATURE
VERY LOW TEMPERATURE