Weekly Report (2014.2.24—2014.3.2)
Jingjing Wu
Result Summary: This week I have calculated the clar structures of polybenzenoid
hydrocarbons and borazines, which are restricted in symmetry. The results are shown
in Figure 1 and Figure 2. And their linear relationship are showed in Figure 3 and 4.
Then optimized clar structures of [n]acenes(n≥7) in singlet and triplet states, their
energy gap showed in Table 1.
Figure 1. Optimized (B3LYP/6-311G**) structures and point groups for different BN analogues
of [n]acenes, the Clar number from 1 to 6.
Figure 2. Optimized (B3LYP/6-311G**) structures and point groups for different polybenzenoid
hydrocarbons of [n]acenes, the Clar number from 1 to 6.
Figure 3. The linear relationship of relative Gibbs free energy and the linear BN analogues of
[n]acenes.
Figure 4. The linear relationship of relative Gibbs free energy and the linear polybenzenoid
hydrocarbons of [n]acenes.
Table 1. The energy gap of [n]acenes(n≥7) in singlet and triplet states.
Energy gap
Singlet
Triplet
71
0.23574 ev
5.436 kcal/mol
0.18577 ev
4.284 kcal/mol
75
0.24292 ev
5.602 kcal/mol
0.15130 ev
3.489 kcal/mol
81
0.23626 ev
5.448 kcal/mol
0.18610 ev
4.292 kcal/mol
865
0.23995 ev
5.533 kcal/mol
0.15380 ev
3.547 kcal/mol
91
0.23682 ev
5.461 kcal/mol
0.18518 ev
4.270 kcal/mol
962
0.24060 ev
5.548 kcal/mol
0.01377 ev
0.318 kcal/mol
101
0.23683 ev
5.461 kcal/mol
0.18476 ev
4.261 kcal/mol
1066
0.23882 ev
5.507 kcal/mol
0.07984 ev
1.841 kcal/mol
Ben71
0.06607 ev
1.524 kcal/mol
-0.03805 ev
-0.877 kcal/mol
Ben75
0.15272 ev
3.522 kcal/mol
0.03446 ev
0.795 kcal/mol
Ben81
0.06523 ev
1.504 kcal/mol
-0.04204 ev
-0.969 kcal/mol
Ben865
0.13853 ev
3.195 kcal/mol
0.01806 ev
0.416 kcal/mol
Ben91
0.06480 ev
1.494 kcal/mol
-0.04496 ev
-1.037 kcal/mol
Ben962
0.14337 ev
3.306 kcal/mol
0.02991 ev
0.690 kcal/mol
Ben101
0.06476 ev
1.493 kcal/mol
-0.04707 ev
-1.085 kcal/mol
Ben1066
0.13043 ev
3.008 kcal/mol
0.01656 ev
0.382 kcal/mol
Work plan：
1、 I will continue to draw more clar structures and calculated them.
2、 Attend classes.
3、 Strengthen English learning.