Rep:Mod:lfc14 table

Exercise 1

IRC	Negative Frequency at Transition State

Bond	Reactants / Å	Transition State / Å	Products / Å
C1-C2	1.32731	1.38177	1.53800
C2-C3	N/A	2.11466	1.53602
C3-C4	1.33537	1.37979	1.49270
C4-C5	1.46818	1.41097	1.33313
C5-C6	1.33533	1.37979	1.49269
C6-C1	N/A	2.11457	1.53603

Figure 2:

Figure 2:

Figure 2:

Exercise 2

	Endo	Exo
Reactants / kJmol−1	-1313771	-1313771
Transition State / kJmol−1	-1313621	-1313614
Products / kJmol−1	-1313849	-1313845
Activation Energy / kJmol−1	149.6981	157.5352
Reaction Energy / kJmol−1	-77.5205	-73.9235

Figure 2:

Figure 2:

Figure 2:

Figure 2:

Exercise 3

Reaction	Diels Alder (exo)	Diels Alder (endo)	Cheletropic	Diels Alder (exo)	Diels Alder (endo)	Cheletropic
Cyclobutadiene fragments	Terminal	Terminal	Terminal	Internal	Internal	Internal
Reactants / kJmol−1	156.1804	156.1804	156.1804	156.1804	156.1804	156.1804
Transition State / kJmol−1	241.7481	237.7652	260.0872	275.8218	267.9847	296.6971
Products / kJmol−1	56.3275	56.9655	0.0026	176.7039	172.2590	203.2740
Activation Energy / kJmol−1	85.5676	81.5848	103.9067	119.6414	111.8042	140.5167
Reaction Energy / kJmol−1	-99.8530	-99.2150	-156.1780	20.5235	16.0786	47.0936

Reaction Type	Butadiene Fragment	Reaction Scheme	IRC
Diels Alder (endo)	Terminal
Diels Alder (exo)	Terminal
Cheletropic	Terminal
Diels Alder (endo)	Internal
Diels Alder (exo)	Internal
Cheletropic	Internal

Figure 2:

Figure 2:

Figure 2: Electrocyclic Reaction

Jmol Link

Ethene Jmol

Butadiene Jmol

Transition State Jmol

Endo TS and Exo TS Jmol