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Topic: Computational Chemistry Question  (Read 903 times)

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Offline Experimental11

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Computational Chemistry Question
« on: November 11, 2021, 01:17:21 PM »
Which of following molecular mechanics steric energy comparisons would be meaningful?

1. cis-butene vs trans-butene

2. 1-butene vs 2-butene

3. chloroethane vs bromoethane

4. staggered butane vs eclipsed butane

5. cyclohexane vs methylcyclopentane

6. axial methylcyclohexane vs equatorial methylcyclohexane



Would I be right to think it's 1, 4, and 6?

Offline rolnor

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Re: Computational Chemistry Question
« Reply #1 on: November 11, 2021, 04:25:52 PM »
It depends how small energys you are looking for but I think you are right. It would be good for you to look on these molecules in silico and see how they behave. One thing I reacted upon when working in Sybyl is how very large a iodine atom really is, even bromine is very large. A t-butyl group is also very stericaly demanding.

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