Figure 3.68
In this figure we see the transition state for [1,5]-hydrogen migration in (Z)-penta-1,5-diene:
cb_010_ts.mol
The corresponding Gaussian input file for the [1,5]-hydrogen migration transition state:
#p b3lyp/6-31G(d,p) int=finegrid freq pop=npa cb_010ts b3lyp/6-31G(d,p) opt TS 0 1 C,0,-0.0194474265,-0.9054294898,1.3086096219 C,0,-0.0161250798,0.5084641807,1.210949535 C,0,0.1439938066,1.1860890793,0. C,0,-0.0161250798,0.5084641807,-1.210949535 C,0,-0.0194474265,-0.9054294898,-1.3086096219 H,0,0.8890055276,-1.4525424961,1.0631866468 H,0,-0.5177895798,-1.3308151023,2.1811568596 H,0,-0.4030758792,1.0927262513,2.0452078073 H,0,0.078270998,2.2709511906,0. H,0,-0.4030758792,1.0927262513,-2.0452078073 H,0,-0.5177895798,-1.3308151023,-2.1811568596 H,0,-0.4960269292,-1.1983639573,0. H,0,0.8890055276,-1.4525424961,-1.0631866468
The ground state associated with this transition state is:
cb_011.mol
and the corresponding Gaussian input file for the reactant/product (Z)-penta-1,5-diene is:
#p b3lyp/6-31g(d,p) int=finegrid freq pop=npa cb_011 b3lyp/6-31G(d,p) opt min 0 1 C 1.66540300 -0.84971800 0.16845600 C 1.31480200 0.38997700 -0.20114700 C 0.04954200 1.07990200 0.07741000 C -1.19266000 0.56614400 0.11923500 C -1.61130000 -0.85058800 -0.14427200 H 1.01579900 -1.48222300 0.76446500 H 2.63643400 -1.25862500 -0.09378500 H 2.05168400 0.98608400 -0.74146900 H 0.14353600 2.15508400 0.23006300 H -2.00292300 1.25882700 0.34467600 H -2.53782600 -0.87470200 -0.72922900 H -0.84235500 -1.40973700 -0.68330100 H -1.81907600 -1.38900900 0.79049000