Force constant |
B3LYP/6-311++G** method |
B3LYP/6-311++G** method |
B3LYP/6-311++G** method |
B3LYP/6-311++G** method |
B3LYP/6-31G* method |
B3LYP/6-31G* method |
|
Chloroquine |
Chloroquine |
Chloroquine |
Chloroquine |
Promethazinea
|
Promethazinea
|
|
S(-) |
S(-) |
R(+) |
R(+) |
S(-) |
R(+) |
|
Gas |
PCM |
Gas |
PCM |
HCl |
HCl |
f(νN-H) |
6.82 |
6.69 |
6.71 |
6.69 |
2.47 |
2.60 |
f(νN-(CH2-CH3)2 |
4.46 |
4.39 |
4.47 |
4.34 |
4.25 |
4.94 |
f(νC-N)R |
7.02 |
6.74 |
7.04 |
6.75 |
|
|
f(νC-N) |
5.47 |
5.40 |
5.40 |
5.55 |
|
|
f(νCH2) |
4.60 |
4.63 |
4.57 |
4.62 |
4.82 |
4.96 |
f(νCH3) |
4.79 |
4.79 |
4.79 |
4.78 |
4.85 |
4.95 |
f(νC-H)R |
5.11 |
5.14 |
5.12 |
5.15 |
5.11 |
5.19 |
f(νC-H) |
4.64 |
4.77 |
4.69 |
4.68 |
4.81 |
4.78 |
f(νC=C) |
6.16 |
6.17 |
6.17 |
6.18 |
|
|
f(νC-C) |
4.00 |
4.08 |
3.97 |
4.07 |
3.65 |
3.69 |
f(δCH2) |
0.77 |
0.77 |
0.77 |
0.76 |
0.79 |
0.81 |
f(δCH3) |
0.53 |
0.52 |
0.53 |
0.52 |
0.53 |
0.57 |