Journal of Chemistry

Research Article

Insights into the Intramolecular Properties of η6-Arene-Ru-Based Anticancer Complexes Using Quantum Calculations

Table 1

Bond lengths and orders of the ruthenium-ligand bonds in the complexes when optimized with PBE0/ECP(Ru,P,Cl)∣6-31G* and PBE0/ECP(Ru)∣6-31+G(d,p).
Complex 1Complex 2Complex 3Complex 4
BondLengthOrderBondLengthOrderBondLengthOrderBondLengthOrder
PBE0/ECP(Ru,P,Cl)∣6-31G*
Ru-C22.2060.451Ru-C62.2240.427Ru-C62.2310.416Ru-C62.2110.445
Ru-C32.2490.375Ru-C9 2.2230.467 Ru-C172.2050.441 Ru-C192.2170.468
Ru-C4 2.2100.444 Ru-C7 2.1960.482Ru-C92.1980.446 Ru-C10 2.2280.440
Ru-C62.2500.374Ru-C18 2.2770.391Ru-C142.2050.452 Ru-C21 2.3040.366
Ru-C72.2100.444Ru-C14 2.1830.492 Ru-C10 2.2360.392Ru-C11 2.1760.483
Ru-C9 2.2060.451 Ru-C172.2650.359Ru-C16 2.2950.332 Ru-C182.2520.373
Ru-P112.4060.727Ru-P112.4330.706Ru-P132.4200.725 Ru-P122.4370.712
Ru-Cl52.4900.967 Ru-O82.2440.503Ru-Cl192.5000.966 Ru-O162.2530.509
Ru-Cl172.4900.967Ru-Cl192.4801.024Ru-Cl202.4960.947 Ru-Cl232.4861.028
PBE0/ECP(Ru)∣6-31+G(d,p)
Ru-C22.2150.415Ru-C62.2440.378Ru-C62.2510.387Ru-C62.2220.393
Ru-C32.280.295Ru-C92.2010.435Ru-C172.3250.27Ru-C192.1820.449
Ru-C42.2210.405Ru-C72.2290.442Ru-C92.2150.404Ru-C102.2390.419
Ru-C62.280.295Ru-C182.2820.309Ru-C142.2160.413Ru-C212.280.308
Ru-C72.2210.405Ru-C142.3090.305Ru-C102.2080.408Ru-C112.2350.418
Ru-C92.2150.415Ru-C172.1870.478Ru-C162.2680.31Ru-C182.3260.307
Ru-P112.3320.854Ru-P112.3620.799Ru-P132.3410.853Ru-P122.3680.789
Ru-Cl52.4430.853Ru-O82.2540.413Ru-Cl192.4510.837Ru-O162.2590.408
Ru-Cl172.4430.853Ru-Cl192.4230.934Ru-Cl202.4470.836Ru-Cl232.4370.912