Figure 3.90
In this figure we see the transition state for the [1,7]-hydrogen migration in hepta-1,3,5-triene:
cb_031_inv_ts.mol
The corresponding Gaussian input file for the [1,7]-hydrogen migration transition state is:
#p b3lyp/6-31G(d,p) int=finegrid freq pop=npa cb_031_inv b3lyp/6-31G(d,p) opt TS 0 1 C 1.14524300 -1.28271200 -0.66718500 C 1.75117500 -0.27100200 0.10746400 C 1.23844700 1.00601100 0.34424500 C 0.00000000 1.57351900 -0.00000100 C -1.23844900 1.00601100 -0.34424100 C -1.75117800 -0.27100200 -0.10746200 C -1.14523900 -1.28271700 0.66718300 H 2.69029400 -0.51028800 0.60435900 H 1.93587400 1.70037000 0.81302000 H 0.00000100 2.66429000 -0.00000300 H -1.93587600 1.70037100 -0.81301600 H -2.69029200 -0.51028900 -0.60436600 H -1.72578500 -2.18571000 0.84940500 H -0.00000700 -1.62417700 -0.00000400 H -0.54933600 -0.95875600 1.52270500 H 0.54934600 -0.95874800 -1.52271100 H 1.72579100 -2.18570500 -0.84940000
The ground state associated with this transition state is:
cb_032_inv.mol
and the corresponding Gaussian input file for the [1,7]-hydrogen migration reactant/product hepta-1,3,5-triene is:
#p freq b3lyp/6-31g(d,p) guess=read pop=npa int=finegrid cb_032 b3lyp/6-31G(d,p) opt min 0 1 C -1.44135500 -1.19702200 0.77383700 C -1.79242200 -0.19717600 -0.28154500 C -1.13761300 0.94324000 -0.56788100 C 0.03895800 1.51847300 0.09039700 C 1.22685300 0.97508500 0.44486900 C 1.81155700 -0.34273200 0.18429100 C 1.47745000 -1.23274200 -0.76267700 H -2.68109600 -0.41736800 -0.87217900 H -1.58626600 1.59133900 -1.32231500 H -0.06602700 2.58332400 0.30642700 H 1.89893600 1.64309800 0.98335900 H 2.66717700 -0.57971900 0.81698900 H 2.03647400 -2.15617000 -0.87740500 H -0.80584000 -0.76157900 1.54895500 H 0.66277200 -1.05777400 -1.45690900 H -0.88224700 -2.04202800 0.34561000 H -2.34445200 -1.60588100 1.23972000