Research Article
Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells
Table 1
Selected bond lengths (angstroms), bond angles, and dihedral angles (degrees) for copper complexes.
| | Parameter | Gas phase | In presence of solvent | | CuL4 | CuL6 | CuL7 | CuL8 | CuL9 | CuL4a | CuL6a | CuL7b | CuL8b | CuL9b |
| | Cu-N1 |
2.0459
|
2.0310
|
2.0318
|
2.0321
|
2.0320
|
2.0445
|
2.0250
|
2.0289
|
2.0299
|
2.0300
| | Cu-N2 |
2.0493
|
2.0282
|
2.0318
|
2.0321
|
2.0320
|
2.0364
|
2.0274
|
2.0290
|
2.0300
|
2.0301
| | Cu-N3 |
2.0475
|
2.0332
|
2.0318
|
2.0321
|
2.0320
|
2.0427
|
2.0243
|
2.0289
|
2.0300
|
2.0301
| | Cu-N4 |
2.0481
|
2.0284
|
2.0318
|
2.0321
|
2.0320
|
2.0386
|
2.0261
|
2.0289
|
2.0299
|
2.0300
| | C1-O1 |
1.2342
|
1.2314
|
1.2355
|
1.2383
|
1.2359
|
1.2468
|
1.2444
|
1.2408
|
1.2446
|
1.2453
| | C1-O2 |
1.3691
|
1.3675
|
1.3586
|
1.3647
|
1.3706
|
1.3509
|
1.3502
|
1.3555
|
1.3649
|
1.3636
| | N1-Cu-N2 |
81.67
|
81.87
|
81.92
|
81.56
|
81.58
|
81.87
|
81.85
|
81.97
|
81.72
|
81.77
| | N1-Cu-N3 |
129.67
|
124.35
|
124.78
|
124.99
|
124.98
|
127.57
|
125.02
|
125.37
|
125.56
|
125.53
| | N3-Cu-N4 |
81.47
|
81.80
|
81.91
|
81.56
|
81.58
|
81.87
|
81.93
|
81.97
|
81.72
|
81.77
| | N2-Cu-N4 |
129.16
|
124.99
|
124.78
|
124.99
|
124.98
|
132.13
|
125.26
|
125.37
|
125.56
|
125.53
| | N1-N2-N3-N4 | −73.96 | −81.11 | −80.87 | −80.97 | −80.97 | −73.13 | −81.47 | −79.85 | −79.85 | −79.84 |
|
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MeOH solution, bChloroform solution.
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