MM2 Energy

Moderators: Chem_Mod, Chem_Admin

irisc23
Posts: 237
Joined: Sat Nov 23, 2013 3:00 am

MM2 Energy

Postby irisc23 » Thu Mar 06, 2014 9:54 pm

What does the MM2 energy measure, and what is this energy relative to? I thought that the MM2 energy was supposed to be potential energy relative to the most stable structure (i.e. the most stable structure should have 0 kJ/mol), as we were told in lecture; however, when I ran the MM2 for chair cyclohexane (the most stable form of cyclohexane) the energy was not 0. Why is that, and how is this energy actually measured? Thank you very much.

ch1995
Posts: 314
Joined: Fri Sep 20, 2013 3:00 am

Re: MM2 Energy

Postby ch1995 » Thu Mar 06, 2014 10:16 pm

http://ww2.chemistry.gatech.edu/class/2 ... comp02.pdf
^Looking at this, I think the MM2 energy includes energy for bond stretching, angle bending, etc. Since the angle for chair conformation is 110.9* (pg 112 of organic chem txtbook) instead of the optimal 109.5, maybe this angle bending (among other factors) causes the MM2 value not to be 0?

irisc23
Posts: 237
Joined: Sat Nov 23, 2013 3:00 am

Re: MM2 Energy

Postby irisc23 » Fri Mar 07, 2014 8:01 am

So... is the energy relative to hexane then? Or is it relative to formation (i.e. the potential energy difference between the reactants in standard state and the molecule)? The methyl halides all had 0 potential energy (in accordance to the fact that bond angles were not stretched), but some of the functional groups also had nonzero values, and they definitely did not have bond angle stretching.


Return to “*Chem3D”

Who is online

Users browsing this forum: No registered users and 1 guest