DFT Study for the Spectroscopic and Structural Analysis of p-Dimethylaminoazobenzene
Table 4
Selected second-order perturbation theory analysis of the Fock matrix responsible for the most important donor-acceptor interactions for DMAB by a DFT/6-311G++ method in gas.
Sr. number
Donor NBO (i)
Acceptor NBO (j)
E(2) (kcal/mol)
E(j)-E(i) (a.u.)
F(i,j) (a.u.)
1
BD N1-N2
RY C3
4.1
1.97
0.08
2
BD N1-C22
RY N2
0.89
1.55
0.033
3
BD N2-C3
RY C4
0.69
1.92
0.033
4
BD C3-C4
RY N2
0.7
1.65
0.031
5
BD C5-C8
BD N13-C15
4.81
0.96
0.061
6
BD C5-H10
RY C4
1.09
1.67
0.038
7
BD C6-H11
BD C7-C8
2.69
1.17
0.05
8
BD C7-C8
RY C5
0.56
1.56
0.027
9
BD C27-H32
BD C25-C26
2.62
1.17
0.049
10
CR N1
RY N2
1.82
15.18
0.149
11
CR C8
BD N13-C15
1.14
10.37
0.097
12
CR N13
RY C8
2.7
15.09
0.18
13
LP N13
BD C15-H21
4.83
0.67
0.055
14
BD N1-N2
RY N1
1.06
0.81
0.074
E(2) means stabilization energy; E(j)-E(i) is energy difference between donor and acceptor i and j NBO Orbitals; F(i,j) is the Fock matrix element between i and j NBO orbitals.
