International Journal of Photoenergy / 2013 / Article / Tab 1

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.

ParameterGas phaseIn presence of solvent
CuL4CuL6CuL7CuL8CuL9CuL4aCuL6aCuL7bCuL8bCuL9b

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

MeOH solution, bChloroform solution.