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In this simulation, cyclobutene ring-opens to form
1,3-butadiene. The step-size used is 0.1mass-weighted Angstroms. In an IRC, the
concept of time is missing: At each point on the reaction, all kinetic energy is
annihilated, so the atoms move only in response to the forces acting upon them.
There are three stationary points on the reaction surface, points where all
forces are zero, these are the reactant(s), the transition state, and the
products. For this reaction, the
transition state occurs when the
CH2-CH2 distance is 2.1 Angstroms. For reference: DHf(cyclobutene)
= 37.5 kcal/mol |
Data set used by MOPAC:
irc=-1* x-priority=0.1 gnorm=0.1 Cyclobutene -> butadiene C 0.00000000 +0 0.0000000 +0 0.0000000 +0 -0.2711 C 2.09542702 +1 0.0000000 +0 0.0000000 +0 -0.2711 C 1.41235903 +1 74.6911459 +1 0.0000000 +0 2 1 0 -0.1643 C 1.39536653 +1 102.9147444 +1 14.9750623 +1 3 2 1 -0.1645 H 1.07961066 +1 121.5806832 +1 141.5488537 +1 1 4 3 0.1329 H 1.08188876 +1 122.7322763 +1 -58.8561305 +1 1 4 3 0.1527 H 1.07962359 +1 121.5787713 +1 141.5886061 +1 2 3 4 0.1329 H 1.08192201 +1 122.7666089 +1 -58.7492900 +1 2 3 4 0.1527 H 1.07183872 +1 129.4772894 +1 150.2423278 +1 3 4 1 0.1498 H 1.07184180 +1 129.4782103 +1 150.2141939 +1 4 3 2 0.1498