Experimental and Theoretical Studies on the Structure and Photoluminescent Properties of New Mononuclear and Homodinuclear Europium(III) β-Diketonate Complexes

Table 4

Comparison of the experimental and calculated average Eu-N and Eu-O distances (in Å) and selected angles (in °) for the mononuclear (monomer 1) and the homodinuclear Eu³⁺ complexes. In parentheses, for the experimental values, standard deviation is shown; for theoretical values, percent error is indicated.

Bond distance/angle	Complex 1 SC-XRD	Complex 1 PM6 model	Complex 1 PM7 model	Complex 2 SC-XRD	Complex 2 PM6 model	Complex 2 PM7 model
Eu-O avg. (cbtfa)	2.371(1)	2.426 (2.3%)	2.401 (1.2%)	2.40(2)	2.43 (1.4%)	2.41 (0.4%)
Eu-O avg. (methanol)	—	—	—	2.301	2.412 (4.8%)	2.318 (0.7%)
Eu-N avg.	2.525(1)	2.497 (1.1%)	2.545 (0.8%)	2.641(1)	2.503 (5.2%)	2.555 (3.2%)
O-Eu-O (cbtfa)	70(1)	62 (11.4%)	64.17 (8.9%)	70.4(5)	62.2 (11.6%)	64.2 (8.8%)
O-Eu-O (methanol)	—	—	—	70.86(1)	74.23 (4.8%)	73.83 (4.2%)
N-Eu-N	63.3(6)	66.0 (4.3%)	65.04 (2.8%)	61.740(6)	65.933 (6.8%)	64.695 (4.8%)
Eu-O-Eu	—	—	—	109.140(8)	105.767 (3.1%)	106.172 (2.7%)