Theoretical
Dynamics/Enthalpies of Activation/Entropies of Activation/Free Energies of Activation/Rate Constants
Product Distributions/Stereochemistry
Thermodynamic/Thermochemical/Equilibrium Constants/Heats of Reaction/Ionization Potentials/Redox Potentials/Standard Enthalpies of Reaction/Standard Entropies of Reaction/Standard Free Energies of Reaction
Spectroscopic Properties/IR CO Stretching Frequencies/IR NO Stretching Frequencies/IR CN Stretching Frequencies/IR P=O Stretching Frequencies/IR M-H Stretching Frequencies/NMR Chemical Shifts -Carbon/NMR Chemical Shifts -Hydrogen/NMR Chemical Shifts-Phosphorus/ NMR Chemical Shifts- Ligating atom (other)/NMR Chemical Shifts-Metal/NMR CouplingConstants H-C/NMR CouplingConstants H-P/NMR CouplingConstants C-P/NMR Coupling Constants C-Pt/NMR Coupling Constants P-Pt
Structural Properties/Bond Angles/Bond Lengths
Property: Calculated energy of protonation of PZ3 (DFT - B3LYP Functional, 6-31++G** Basis Set with ZPE correction) (Analysis)
Property: Vmin (minimum electrostatic potential) (Analysis)
Property: d(cp)-- distance from the P nucleus to the point of minimum electrostatic potential (Vmin) in PZ3 (Analysis)
Property: E(lp) -- calculated energy of the lone pair of electrons of PZ3. (Analysis)
Dynamics
Property: relative log k for the following second order reaction
PZ3 + Fe(CO)3(C6H7)(+) + BF4(-)= Fe(CO)3(C6H7PZ3)(+) + BF4(-) (Analysis)
Property: log k for the following reaction
h-CpFe(CO)(h3-CH2C6H5)
+ PZ3 =
h-CpFe(CO)(PZ3)(CH2C6H5)
Property: Log k for the SN2 reaction between iodoethane and PZ3 in acetone (Analysis)
Property: Log k for (CpCO2Me)Co(CO)2 + PZ3 = (CpCO2Me)Co(CO)PZ3 + CO (Analysis)
Property: Log k (nitromethane)
Co(CO)3NO + PZ3 = Co(CO)2NO(PZ3) + CO (Analysis)
Property: Log k (THF)
Co(CO)3NO + PZ3 = Co(CO)2NO(PZ3) + CO (Analysis)
Property: Log k (toluene)
Co(CO)3NO + PZ3 = Co(CO)2NO(PZ3) + CO (Analysis)
Property: log k for Cp2Fe2(CO)3 + PZ3 = Cp2Fe2(CO)3(PZ3) (Analysis)
Property: log k for CpIr(CO)L + MeI = CpIr(CO)L(Me)+ + I-(Analysis)
Property: log k for PhN3 + PZ3 = N2 + Z3P=NPh (Analysis)
Property: log k for PZ3 +H2O2 = Z3P=O + H2O (Analysis)
Property: log k for PZ3 +H2O2 + MeReO3 (cat) = Z3P=O + H2O (Analysis)
Property:log k for t-BuO2 + PZ3 =t-BuO + Z3PO (Analysis)
Property:log k for t-BuO2H + PZ3 =t-BuOH + Z3PO (Analysis)
Property: log k for Os6(CO)20(NCMe)(PZ3) = Os6(CO)20(PZ3) + NCMe(Analysis)
Property: log k (second order) for PtPh2(CO)(5-aminoquinoline) + L = PtPh2(CO)L + 5-aminoquinoline. (analysis)
Property: Log k for the following second order reaction
Ru(bpy)2(PZ3)(H2O)(+2) + AN = Ru(bpy)2(PZ3)(AN)(+2)
+ H2O
Property: log k1
trans-(PZ3)Ru(NH3)4(H2O)+2 + pyr = trans-(PZ3)Ru(NH3)4(pyr)+2 +H2O (Analysis)
Property: log k-1 for
trans-(PZ3)Ru(NH3)4(H2O)+2 + pyr = trans-(PZ3)Ru(NH3)4(pyr)+2 +H2O (Analysis)
Property: log k for the following aquation reaction:
Ru(NH3)4(PZ3)2(+2) + H2O = Ru(NH3)4(PZ3)(H2O)(+2) + + PZ3 (Analysis)
Property: log ka for {Me(O)Re(mtp)}2+PZ3 (Analysis)
Property: log of the second order rate constant (k) for the following reaction:
Ru3(CO)12 + PZ3 = Ru3(CO)11(PZ3) + CO (Analysis)
Product Distributions
Thermodynamic/Thermochemical
Property: log Keq for Os6(CO)20(NCMe)+(L) = Os6(CO)20(NCMe)(PZ3) (Analysis)
Property: Log K for the following reaction
MeRe(NAr)2[P(OMe)3]2 + 2PZ3 = MeRe(NAr)2[PZ3]2 + 2P(OMe)3
Ar = 2,6-diisopropylphenyl (Analysis)
Property: log Keq for
trans-(PZ3)Ru(NH3)4(H2O)+2 + pyr = trans-(PZ3)Ru(NH3)4(pyr)+2 +H2O (Analysis)
Property: pKa' values for Z3P=OH(+) in nitromethane (Analysis)
Property: -DHrx for H+ + PZ3 = HPZ3+ (Analysis)
Property: -DHrxn for CpIr(CO)L + H+ = CpIr(CO)L(H)+ ( analysis)
Property: -DHrx for the reaction:
[Rh(CO)2Cl]2 + 4 PZ3 = 2 Rh(CO)(Cl)(PZ3)2 + 2 CO (Analysis)
Property: -DHrx for the following reaction
Rh(acac)(CO)2 + PZ3 = Rh(acac)(CO)(PZ3) + CO (Analysis)
Property: -DHrx for [(p-cymene)RuCl2]2 + L =
2 (p-cymene)RuCl2L(analysis)
Property: First vertical ionization potential of W(CO)5(PZ3) (Analysis)
Property: First Vertical Ionization Potentials (IP(v)) for PZ3. (Analysis)
Property: Eo for the following couple
trans-Ru(NH3)4(PZ3)(H2O)(+3) + e = trans-Ru(NH3)4(PZ3)(H2O)(+2) (Analysis)
Property: Eo for the following couple
trans-Ru(NH3)4(PZ3)2(+3) + e = trans-Ru(NH3)4(PZ3)2(+2) (Analysis)
Standard Enthalpies of Reaction
Standard Entropies of Reaction
Standard Free Energies of Reaction
Spectroscopic Properties
Property: nCO for (CpCO2Me)Co(CO)PZ3 (Analysis)
Property: nCO for Co(CO)2NO(PZ3) (Analysis)
Property: nCO for h-Cp(CO)(L)Fe(COMe)o (cyclohexane) (analysis)
Property:nCO for CpIr(CO)L(analysis)
Property: nCO for CpIr(CO)LH+ (analysis)
Property: nCO for CpIr(CO)(L)Me+ (analysis)
Property: nCO for PtPh2(CO)L (analysis)
Property: nCO for Rh(CO)(Cl)(PZ3)2 (Analysis)
Property: nCO for Rh(acac)(CO)(PZ3) (Analysis)
Property: nNO for Co(CO)2NO(PZ3) (Analysis)
Property: Cp-H Chemical Shift for CpRu(PZ3)2CN (Analysis)
Table of nPO values for Z3P=O Compounds.
Property: nP=O (measured in CS2) (Analysis)
Property: nP=O (measured in CCl4) (Analysis)
Property: nP=O measured in CH2Cl2 (Analysis)
Property: nP=O (measured in acetonitrile) (Analysis)
Property: d 13CO for the axial CO's in Os3(CO)11(PZ3) (analysis)
Property: d 13CO for PtPh2(CO)L (analysis)
Property: chemical shift (d) for 1H of the C5H5 ligand in CpIr(CO)L (analysis)
Property: chemical shift (d) for 1H of CH3 ligand in CpIr(CO)LCH3+I- (analysis)
Property: chemical shifts for the Cp-H hydrogens of CpIr(CO)LMe+ (analysis)
Property: Cp-H Chemical Shift for CpRu(PZ3)2CN (Analysis)
NMR Chemical Shifts-Phosphorus
Property: 31P Chemical Shift for PtPh2(CO)L (analysis)
NMR Chemical Shifts- Ligating atom (other)
Property: J(CH) for Co(Me)(PZ3)(dmg)2 (analysis)
Property: J P/CO for PtPh2(CO)L (analysis)
Property: J Pt/C for PtPh2(CO)L (analysis)
Property: J Pt/P for PtPh2(CO)L (analysis)
Structural Properties
Property: cis Os-Os Bond Lengths in Os3(CO)11(PZ3) (analysis)
Property: Os-Os Bond Lengths (trans) in Os3(CO)11(PZ3) (analysis)
Property: Os-Os Bond Lengths (remote) in Os3(CO)11(PZ3) (analysis)
Property: Os-P Bond Lengths in Os3(CO)11(PZ3) (analysis)
Property: Rh-P bond lengths (BL) in trans-Rh(CO)(Cl)(PZ3)2 (Analysis)
Property: Average Ru-P Bond Length in Cp*Ru(PZ3)Cl (Analysis)
