Molecular Modeling and Spectroscopic Studies of Benzothiazole
Table 5
Second-order perturbation energies (2) (donor → acceptor) for benzothiazole.
Donor ()
Acceptor
E(2) (kJ mol−1)a
E(j) − E(i)b (a. u.)
F (i, j)c (a. u.)
Within unit 1
LP (1) S1
C2–N3
1.50
1.70
0.045
LP (1) S1
C2–N3
1.38
1.05
0.035
LP (1) S1
C4–C5
1.77
1.61
0.048
LP (1) S1
C5–C9
0.52
1.64
0.026
LP (2) S1
C2–N3
8.98
0.59
0.065
LP (2) S1
C2–H10
1.41
1.09
0.036
LP (2) S1
C4–C5
1.21
1.14
0.034
LP (2) S1
C5–C9
1.98
1.18
0.044
LP (1) N3
C2–N6
2.64
1.17
0.050
LP (1) N3
C4–C5
9.23
1.38
0.102
LP (1) N3
C4–H7
3.47
1.25
0.060
LP (1) N3
S1–C2
27.32
0.77
0.130
LP (1) N3
C4–C6
0.85
1.35
0.031
LP (1) N3
C4–C6
1.17
0.70
0.027
E(2) means energy of hyper conjugative interaction (stabilization energy). 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.