Evaluation of molecular mechanics methods for the calculation of the barriers to planarity and pseudorotation of small ring molecules
Journal Article
·
· Journal of Physical Chemistry; (USA)
- Texas A M Univ., College Station (USA)
Molecular mechanics (MM2) methods have been utilized to estimate the barriers to planarity and/or pseudorotation for 23 small ring molecules. These methods were also used to calculate the structural parameters for different conformations of each molecule. In the case of four- and pseudo-four-membered rings (five-membered rings with double bonds), MM2 predicts the structure (dihedral angle) of the equilibrium conformation with good accuracy and does reasonably well in predicting barriers to planarity.
- OSTI ID:
- 6859525
- Journal Information:
- Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:5; ISSN 0022-3654; 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
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALKANES
ALKENES
CALCULATION METHODS
CONFORMATIONAL CHANGES
CYCLOALKANES
CYCLOALKENES
DATA
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
INFORMATION
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC COMPOUNDS
ROTATIONAL STATES
THEORETICAL DATA
VIBRATIONAL STATES
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALKANES
ALKENES
CALCULATION METHODS
CONFORMATIONAL CHANGES
CYCLOALKANES
CYCLOALKENES
DATA
ENERGY LEVELS
EXCITED STATES
HYDROCARBONS
INFORMATION
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NUMERICAL DATA
ORGANIC COMPOUNDS
ROTATIONAL STATES
THEORETICAL DATA
VIBRATIONAL STATES