Table 1: Optimized νs. experimental geometries (in Å and °) with 6-311++G(d,p) and Aug-cc-pVDZ-PP as basis set.

[RuCl3(hqn)NO][RuCl3(2mqn)NO][RuCl3(2cqn)NO]X-ray data
Singlet stateTriplet stateSinglet stateTriplet stateSinglet stateTriplet state

Ru-N12.0992.0872.1392.2272.1542.5432.088
Ru-N21.7331.8811.7341.7601.7351.7581.719
Ru-O12.0112.0921.9991.9812.0031.9911.993
N2-O21.1491.1681.1481.1441.1451.1441.149
∠Ru-N2-O2177.3143.2176.1177.1176.0177.4174.1