Figure 3.48

In this figure we see the transition state for the endo-(4+2) cycloaddition of cyclopenta-1,3-diene and methyl acrylate:

The corresponding Gaussian input file for the endo-(4+2) transition state:

#p b3lyp/6-31G(d,p) int=finegrid freq pop=npa                      

cb_041 b3lyp/6-31G(d,p) opt TS                     

0 1
C,0,2.2508208178,-0.3550543528,-1.0450987732
C,0,2.3967495999,0.3209364742,0.3064336398
C,0,1.0439881311,-1.2140064491,-0.7856294181
C,0,1.8370880456,-0.5653587585,1.2453260166
C,0,0.990017405,-1.4670682647,0.5782306522
H,0,3.1223750999,-1.0140722422,-1.1916623591
H,0,2.1882643771,0.308713588,-1.9086534103
H,0,3.2384145093,0.9666996706,0.5388287973
H,0,0.51832088,-1.7706733019,-1.5520815318
H,0,1.9252110963,-0.4737688216,2.3216510961
H,0,0.3173403647,-2.1630222257,1.0646351213
C,0,0.8702254447,1.6658786203,-0.0081263207
C,0,-0.1341631072,0.9758406259,-0.6907662946
C,0,-1.293987603,0.482608531,0.0475398431
O,0,-1.4062279073,0.4601662652,1.263838662
H,0,1.48854046,2.3639578485,-0.5645893856
H,0,0.6702163321,1.9453117331,1.0200181645
H,0,-0.2033694726,0.9887519724,-1.7716250955
O,0,-2.2699286816,0.0251503139,-0.7894580329
C,0,-3.4415779538,-0.4726771725,-0.135299873
H,0,-4.1287828846,-0.7584584923,-0.932542702
H,0,-3.2042236015,-1.3391814893,0.4888465821
H,0,-3.8923733522,0.2952229276,0.4991806218

The ground state associated with this transition state is:

and the corresponding Gaussian input file for the endo-(4+2) cycloadduct:

#p b3lyp/6-31G(d,p) int=finegrid freq pop=npa                      

cb_041rf b3lyp/6-31G(d,p) opt to min                 

0 1
C,0,2.2506219375,-0.2773915009,-1.0826941969
C,0,2.3253435263,0.4710702296,0.2699886224
C,0,0.8211928227,-0.8066518279,-0.8242913123
C,0,1.8921320166,-0.6397472034,1.2152167738
C,0,0.9987859574,-1.3993628853,0.5664412546
H,0,2.9858594562,-1.0823858187,-1.1676432775
H,0,2.3232107228,0.3831349072,-1.9546526721
H,0,3.2635084923,0.9741450075,0.512858392
H,0,0.3705436917,-1.452129141,-1.5789374486
H,0,2.1756033963,-0.7091170545,2.2598368636
H,0,0.4085941366,-2.2133224277,0.9727523045
C,0,1.097562149,1.4374696976,0.1299191232
C,0,0.0621193789,0.5725123608,-0.6413550413
C,0,-1.2746896972,0.428884765,0.0566191151
O,0,-1.5729906923,0.8716596525,1.1449051681
H,0,1.3697251483,2.3275306015,-0.446110271
H,0,0.7048273578,1.7604134497,1.0954127313
H,0,-0.1399747545,0.9812696578,-1.6376763792
O,0,-2.134340685,-0.290027211,-0.7077109678
C,0,-3.4345296587,-0.5007957583,-0.1345601679
H,0,-3.9876609782,-1.0907683918,-0.8653408564
H,0,-3.356856209,-1.0392862063,0.8132538153
H,0,-3.9361652026,0.4532775528,0.0458908587