Table 3.
The different optimized and quantum chemical parameters of H2L and its Cd(II) complex.
|
Bond lengths (Å) |
H2L |
[Cd(H2L)(H2O)Cl2] |
|---|---|---|
|
C(1)−N(2) |
1.46 |
1.47 |
|
C(1)−O(24) |
1.25 |
1.33 |
|
N(2)−N(3) |
1.41 |
1.43 |
|
N(2)−C(4) |
1.47 |
1.47 |
|
N(3)−C(15) |
1.47 |
1.47 |
|
N(3)−C(19) |
1.50 |
1.49 |
|
C(25)−N(26) |
1.46 |
1.50 |
|
N(26)−C(27) |
1.31 |
1.31 |
|
C(29)−O(40) |
1.43 |
1.45 |
|
C(34)−O(42) |
1.43 |
1.43 |
|
O(40)−H(41) |
0.96 |
0.96 |
|
O(42)−H(43) |
0.96 |
0.96 |
|
C(44)−O(45) |
1.26 |
1.26 |
|
Cd(50)−Cl(51) |
— |
2.40 |
|
Cd(50)−Cl(52) |
— |
2.40 |
|
Cd(50)−O(53) |
— |
3.11 |
|
O(40)−Cd(50) |
— |
3.06 |
|
N(26)−Cd(50) |
— |
3.06 |
|
O(24)−Cd(50) |
— |
3.08 |
|
Bond angles (o) |
|
|
|---|---|---|
|
O(24)−Cd(50)−O(40) |
— |
114 |
|
O(24)−Cd(50)−Cl(52) |
— |
89 |
|
N(26)−Cd(50)−Cl(52) |
— |
93 |
|
O(40)−Cd(50)−Cl(51) |
— |
90 |
|
O(40)−Cd(50)−O(53) |
— |
94 |
|
Cl(51)−Cd(50)−O(53) |
— |
86 |
|
The calculated quantum chemical parameters | ||
|---|---|---|
|
E (a.u.) |
−1270.99 |
−7705.93 |
|
Dipole moment (Debye) |
4.60 |
13.75 |
|
EHOMO (eV) |
−5.51 |
−6.10 |
|
ELUMO (eV) |
−1.70 |
−2.30 |
|
Δ E (eV) |
3.81 |
3.80 |
|
χ (eV) |
−3.61 |
−4.20 |
|
η (eV) |
1.91 |
1.90 |
|
σ (eV)−1 |
0.52 |
0.53 |
|
Pi (eV) |
3.61 |
4.20 |
|
S (eV)‐1 |
0.26 |
0.26 |
|
ω (eV) |
3.41 |
4.64 |
|
▵Nmax |
1.89 |
−2.21 |