研究文章
结构特性和反应网站选择性的过渡金属配合物2,2′(1 E, 1′E) - (ethane-1, 2-diylbis (azan-1-yl-1-ylidene)) bis (phenylmethan-1-yl-1-ylidene) dibenzoic酸:DFT,概念性的DFT, QTAIM,议员的研究
|
| 几何参数 |
气相 |
DMSO溶液 |
| 一个 |
B |
C |
D |
一个 |
B |
C |
D |
|
| 债券的长度(A) |
| 米20.- - - - - -N37 |
1.973 |
1.849 |
1.912 |
1.864 |
1.972 |
1.845 |
1.911 |
1.879 |
| 米20.- - - - - -N3 |
2.087 |
1.913 |
1.997 |
1.935 |
2.066 |
1.895 |
1.981 |
1.900 |
| O21- - - - - -米20. |
1.965 |
1.857 |
1.943 |
1.918 |
2.022 |
1.877 |
2.019 |
1.923 |
| O19- - - - - -米20. |
2.015 |
1.890 |
2.021 |
1.981 |
1.975 |
1.872 |
2.045 |
1.917 |
| O55- - - - - -米20. |
2.452 |
3.268 |
2.203 |
2.346 |
2.288 |
3.336 |
2.103 |
2.203 |
| O58- - - - - -米20. |
2.846 |
2.888 |
2.138 |
2.360 |
3.243 |
3.531 |
2.168 |
3.463 |
|
| 键角(°) |
| O21- - - - - -米20.- - - - - -N37 |
89.4 |
91.0 |
90.5 |
89.9 |
87.3 |
90.9 |
89.2 |
91.6 |
| N3- - - - - -米20.- - - - - -O19 |
98.2 |
99.3 |
95.2 |
99.9 |
98.1 |
99.8 |
97.8 |
93.9 |
| N3- - - - - -米20.- - - - - -N37 |
81.3 |
82.7 |
84.2 |
84.5 |
81.5 |
83.4 |
84.7 |
83.3 |
| O58- - - - - -米20.- - - - - -O19 |
77.1 |
78.8 |
87.2 |
82.5 |
65.5 |
58.1 |
83.3 |
55.0 |
| O55- - - - - -米20.- - - - - -O19 |
74.8 |
63.4 |
77.3 |
75.4 |
95.0 |
61.0 |
87.5 |
99.8 |
|
| 二面角角度(°) |
| O21- - - - - -米20.- - - - - -N37- - - - - -C30. |
45.5 |
66.0 |
40.6 |
49.3 |
52.8 |
67.8 |
42.7 |
61.3 |
| O19- - - - - -米20.- - - - - -N3- - - - - -C4 |
−41.3 |
−43.9 |
−26.6 |
−33.0 |
−50.3 |
−39.9 |
−32.9 |
−54.7 |
| O21- - - - - -米20.- - - - - -N37- - - - - -C1 |
−118.4 |
−119.7 |
−135.4 |
−127.7 |
−117.2 |
−119.7 |
−135.0 |
−119.3 |
| O19- - - - - -米20.- - - - - -N3- - - - - -C2 |
147.3 |
144.0 |
164.1 |
153.7 |
140.2 |
147.4 |
159.3 |
129.2 |
| 米20.- - - - - -O21- - - - - -C22- - - - - -C24 |
−4.9 |
−11.7 |
−5.6 |
−9.8 |
−9.1 |
−12.6 |
−10.3 |
−25.2 |
| 米20.- - - - - -O19- - - - - -C17- - - - - -C16 |
90.1 |
90.1 |
103.5 |
95.1 |
78.8 |
78.0 |
97.1 |
27.0 |
| C1- - - - - -N37- - - - - -C30.- - - - - -C31日 |
11.2 |
−1.4 |
23.9 |
18.8 |
11.1 |
−1.3 |
23.1 |
−6.5 |
| C2- - - - - -N3- - - - - -C4- - - - - -C5 |
2.5 |
8.5 |
6.1 |
3.3 |
3.0 |
6.0 |
5.3 |
−0.7 |
|
| 氢键长度(A) |
| H56⋯O19 |
1.917 |
1.996 |
1.978 |
1.879 |
- - - - - - |
2.928 |
3.103 |
- - - - - - |
| H59⋯O18 |
1.920 |
1.998 |
1.673 |
1.833 |
2.045 |
2.052 |
1.743 |
- - - - - - |
| H60⋯O21 |
2.105 |
2.338 |
2.004 |
2.010 |
2.024 |
2.061 |
2.158 |
1.960 |
| O19⋯H59 |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
1.960 |
| N3⋯H57 |
3.317 |
- - - - - - |
2.655 |
2.962 |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
|
| 氢债券角度(°) |
| O55- - - - - -H56- - - - - -O19 |
138.1 |
164.1 |
122.1 |
133.5 |
- - - - - - |
99.8 |
- - - - - - |
- - - - - - |
| O18- - - - - -H59- - - - - -O58 |
160.9 |
162.6 |
157.8 |
155.5 |
173.6 |
175.6 |
156.6 |
|
| O58- - - - - -H60- - - - - -O21 |
138.0 |
135.8 |
114.1 |
123.0 |
163.2 |
166.2 |
110.2 |
146.4 |
| N3- - - - - -H57- - - - - -O55 |
90.1 |
- - - - - - |
97.8 |
91.2 |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
| O19- - - - - -H59- - - - - -O58 |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
- - - - - - |
146.8 |
|
|
M =铜(II)、镍(II)、锰(II), (II)。原子编号,见图 1。
|
