Which computational chemistry method, MM or QM, should be used to solve the problems posed in (a)–(e)? MM 5 molecular mechanics methods and QM 5 quantum mechanical methods?
(a) Compare the heat of formation values for isomeric structures.
(b) Predict the difference in energy between diaxial cis-1,3-dimethylcyclohexane and diequatorial cis-1,3- dimethylcyclohexane.
(c) Predict the highest occupied molecular orbital of a compound.
(d) Predict the charge distribution of a reaction intermediate.
(e) Determine the lowest energy conformation of cyclodecane
Additional options are automotive mechanical methods or football mechanical methods
(a) Compare the heat of formation values for isomeric structures. ( molecular mechanics methods (MM) should be used to solve this problems)
(b) Predict the difference in energy between diaxial cis-1,3-dimethylcyclohexane and diequatorial cis-1,3- dimethylcyclohexane. (quantum mechanical method QM , should be used to solve this problems)
(c) Predict the highest occupied molecular orbital of a compound.
(quantum mechanical method QM , should be used to solve this problems)
(d) Predict the charge distribution of a reaction intermediate. ( molecular mechanics methods (MM) should be used to solve this problems)
(e) Determine the lowest energy conformation of cyclodecane
(quantum mechanical method QM , should be used to solve this problems)
Which computational chemistry method, MM or QM, should be used to solve the problems posed in...