|
Property
|
System
|
%cd
|
%q
|
%Ear
|
%pp
|
%I
|
steric threshold
|
outliers
|
| nCO |
Co(CO)4SnZ3 |
100
|
0
|
0
|
0
|
-
|
- |
none |
| nCO |
Fe(CO)4(SnZ3)2
|
100
|
0
|
0
|
0
|
-
|
-
|
none |
| nCO |
Mn(CO)5SnZ3 |
100
|
0
|
0
|
0
|
-
|
- |
SnMe2(CF)3 |
| Calculated
energy of protonation |
PZ3
PZ3 (DFT - B3LYP Functional, 6-31++G** Basis
Set with ZPE correction)
|
65
|
0
|
28
|
0
|
7
|
-
|
none |
| IP(v) |
PZ3 |
58
|
0
|
30
|
0
|
12
|
- |
PH2Et
(one point), PF3 PH2Ph, PHPh2, PH2(C6F5), PCl2(C6F5), PPh3 (one point),
PClF2, P(OEt)3 (one point), P(OBu)3 |
| nCO |
h-Cp(CO)2FeCZ3 |
68
|
0
|
5
|
27
|
0
|
-
|
see analysis |
| nSi-H
|
HSiZ3
|
48
|
0
|
0
|
52
|
-
|
-
|
Silanes bearing OR groups
|
| pKa |
 (Analysis)
|
0
|
0
|
38
|
62
|
0
|
-
|
none |
| pKa |
Z3CCh2CH2CH2NH3(+) |
0
|
0
|
25
|
75
|
0
|
-
|
none |
|
Property:
[DGo(acid)
- DGo(proton
affinity)] for the following gas phase reactions:
|
ROH
= RO(-) + H(+) DGo(acid)
ROH
+ H(+) = ROH2(+) DGo(proton
affinity)
|
0
|
0
|
0
|
100
|
0
|
-
|
none |
|
d(1H)
|
C5H5
ligand in CpIr(CO)L
|
45
|
0
|
55
|
-
|
-
|
-
|
none
|
|
E(lp) -- calculated energy of the lone pair of electrons
|
PZ3 |
58
|
0
|
25
|
17
|
0
|
-
|
P(OPh)3 |
|
d(13CO)
|
axial CO
in Os3(CO)11(PZ3)
|
46
|
0
|
25
|
29
|
-
|
-
|
P(t-Bu)3
|
|
d((31P)
|
PtPh2(CO)L
|
77
|
0
|
23
|
-
|
-
|
-
|
PEt3,P(t-Bu)3,
P(o-meC6H4)3
|
|
Eo
|
trans-Ru(NH3)4(PZ3)2(+3)
+ e
|
44
|
0
|
10
|
46
|
-
|
-
|
P(OCH2CH2Cl)3
|
|
nCO
|
Co(CO)2(NO)(PZ3)
|
50
|
0
|
0
|
50
|
-
|
-
|
none
|
|
nCO
|
CpIr(CO)L
|
100
|
0
|
0
|
-
|
-
|
-
|
none
|
|
nNO
|
Co(CO)2NO(PZ3)
|
47
|
0
|
0
|
53
|
-
|
-
|
PPhBu2
|
|
J P/CO
|
PtPh2(CO)L
|
100
|
0
|
0
|
-
|
-
|
-
|
P(t-Bu)3,P(oMeC6H4)3, Pm-ClC6H4)3, PPh2Me
|
| nCO |
h-Cp(CO)2Fe(SiZ3) |
85
|
0
|
0
|
15
|
0
|
|
-SiHCl2 |
|
log k
|
Z3Si-H + O3
|
72
|
0
|
0
|
0
|
28
|
-
|
none
|
|
nCO
|
h-Cp(CO)(L)Fe(COMe)o
|
37
|
3
|
4
|
56
|
-
|
-
|
mixed PPhiR3-i
|
|
nCO
|
Rh(acac)(CO)(PZ3)
|
37
|
4
|
6
|
53
|
-
|
-
|
none
|
|
nCO
|
PtPh2(CO)L
|
17
|
5
|
8
|
70
|
-
|
-
|
P(i-Pr)3, P(t-Bu)3
|
|
d(cp)
|
PZ3
|
38
|
8
|
38
|
16
|
0
|
0
|
PPh3, PPhCl2
|
|
log k
|
HSiZ3
+ CCl4
|
62
|
7
|
31
|
0
|
0
|
-
|
HSiMeCl2
|
|
log k-1
|
trans-(PZ3)Ru(NH3)4(H2O)+2
+ pyr
|
42
|
8
|
0
|
33
|
17
|
-
|
P[OCH2)3]CEt
|
|
nCO
|
(CpCO2Me)Co(CO)PZ3
|
60
|
9
|
0
|
22
|
-
|
-
|
none
|
| pKa |
Z3CNH3(+) |
16
|
10
|
16
|
58
|
0
|
-
|
CH2(p-O2NC6H4) |
| s* |
CZ3 |
44
|
10
|
11
|
35
|
-
|
|
none |
|
log (anti/syn)
|
CH2=CHCH(OAc)SiMe3+OsO4
|
68
|
10
|
22
|
-
|
-
|
-
|
HSiMe2(t-Bu), HSiPh2Bu
|
|
log k
|
Z3SiH
+ Br2 CCl4
|
78
|
10
|
12
|
-
|
-
|
129
|
HSi(Octyl)H2,HSiPhH2,HSi(p-MeOC6H4)3
|
| nP=O
|
Z3P=O
(CS2) |
30
|
10
|
0
|
60
|
0
|
-
|
see analysis |
|
nCO
|
Rh(CO)(Cl)(PZ3)2
|
30
|
10
|
8
|
52
|
-
|
-
|
PPh[p-CF3(CF2)5C6H4)]2
|
|
Eo
|
trans-Ru(NH3)4(PZ3)(H2O)(+3)
+ e
|
68
|
11
|
21
|
-
|
-
|
-
|
PPh3
|
|
pKa
|
Z3P=OH(+)
|
43
|
12
|
0
|
45
|
-
|
-
|
PMe(o-MeC6H4)2
|
| nP=O
in acetonitrile |
Z3P=O
|
29
|
12
|
4
|
55
|
-
|
-
|
see analysis
|
|
log k
|
trans-(PZ3)Ru(NH3)4(H2O)+2
+ pyr
|
55
|
12
|
0
|
22
|
11
|
-
|
P[OCH2)3]CEt
|
| pKa |
Z3CCH2CH2NH3(+) |
14
|
12
|
33
|
41
|
0
|
-
|
CH2CF3, CCl3 |
|
Eo
|
RCo(dmg)2(H2O)
|
68
|
13
|
19
|
-
|
-
|
-
|
CHEt2
|
|
d(13CO)
|
PtPh2(CO)L
|
80
|
13
|
7
|
-
|
-
|
-
|
P(o-MeC6H4)3, P(t-Bu)3
|
|
d(1H)
|
Cp-H CpRu(PZ3)2CN
|
21
|
14
|
31
|
34
|
-
|
-
|
PPh2Me, P(Oph)3
|
|
-DHrx
|
H+ + PZ3
|
75
|
14
|
11
|
-
|
-
|
-
|
none
|
|
IP
|
W(CO)5(PZ3)
|
20
|
15
|
19
|
46
|
-
|
-
|
none
|
|
log k
|
AnPhCH+
+ CH2=CHCH2SiZ3
|
85
|
15
|
0
|
-
|
-
|
-
|
none
|
| pKa |
Z3COH
= Z3CO(-) + H(+) |
54
|
15
|
0
|
31
|
0
|
- |
none |
| DG
acid, gas phase |
Z3COH |
0
|
16
|
24
|
60
|
-
|
-
|
none |
|
Log K
|
trans-(PZ3)Ru(NH3)4(H2O)+2
+ pyr
|
38
|
16
|
0
|
37
|
-
|
-
|
none
|
| nP=O
CCl4 (ave) |
Z3P=O |
31
|
17
|
11
|
41
|
-
|
-
|
see analysis |
|
Vmin
|
PZ3
|
67
|
17
|
16
|
0
|
0
|
0
|
P(OC6H4)3, PPh2Cl, PPhCl2
|
| pKa |
RCH2NH3(+) |
23
|
17
|
19
|
41
|
0
|
- |
none |
|
d(1H)
|
Cp-H
hydrogens of CpIr(CO)LMe+
|
50
|
17
|
33
|
-
|
-
|
-
|
none
|
|
log k
|
(p-FC6H4)2S2
+ HSiZ3
|
40
|
18
|
42
|
-
|
-
|
-
|
HSiPh2Et
|
| pKa |
pKa
values of RCO2H |
50
|
19
|
0
|
30
|
0
|
-
|
none |
|
log k
|
(p-MeOC6H4)PhCH+
+ HSiZ3
|
52
|
19
|
15
|
0
|
14
|
-
|
none
|
|
log k
|
PhN3
+ PZ3
|
43
|
19
|
12
|
26
|
-
|
-
|
none
|
|
log k
|
PZ3
+H2O2 + MeReO3 (cat)
|
23
|
20
|
57
|
-
|
-
|
-
|
none
|
|
-DHrx
|
Rh(acac)(CO)2
+ PZ3
|
12
|
22
|
15
|
51
|
-
|
-
|
P(OPh)3
|
|
log k
|
HSiZ3
+ H2O2 +MeReO3 (cat)
|
78
|
22
|
0
|
-
|
-
|
-
|
PPh3
|
|
Eo
|
h-(C5H5)Fe(CO)(SZ2)(COMe)
|
77
|
23
|
0
|
-
|
-
|
-
|
SMe(p-MeC6H4)
|
| nP=O
(ave) CH2CL2 |
Z3P=O
|
69
|
24
|
7
|
-
|
-
|
- |
see analysis |
|
log k
|
trans-Ru(NH3)4(PZ3)2(+2)
+ H2O
|
35
|
24
|
4
|
25
|
12
|
-
|
P(OEt)3
|
|
Rh-P BL
|
trans-Rh(CO)(Cl)(PZ3)2
|
19
|
24
|
0
|
57
|
-
|
-
|
none
|
|
log k
|
Et-I
+ PZ3
|
49
|
28
|
7
|
-
|
16
|
123
|
PPhMe2, PCy3
|
|
log k(rel)
|
Fe(CO)3(1-5-h-C5H7)(+)
+ PZ3
|
25
|
28
|
6
|
41
|
-
|
127
|
none
|
|
-DHrx
|
CpIr(CO)L + H+
|
72
|
28
|
0
|
-
|
-
|
-
|
none
|
|
log k
|
R3CO2CR3
(dissoc)
|
49
|
29
|
22
|
-
|
-
|
-
|
none
|
|
log k
|
h-(C5Me5)Fe(CO)(acetone)(COMe)+
+SZ2
|
53
|
30
|
17
|
-
|
-
|
-
|
SBu2
|
|
-DHrx
|
[Rh(CO)2Cl]2
+ 4 PZ3
|
58
|
30
|
12
|
0
|
-
|
-
|
P(Pyr)3
|
|
log k
|
Co(CO)3NO
+ PZ3 nitromethane
|
70
|
30
|
0
|
0
|
-
|
125
|
none
|
| DG
acid |
HOSiZ3
= -OSiZ3 + H+ |
68
|
32
|
0
|
0
|
0
|
-
|
none |
|
J Pt/C
|
PtPh2(CO)L
|
54
|
34
|
12
|
-
|
-
|
-
|
P(t-Bu)3,P(o-MeC6H4)3, PPh2Me
|
|
log k
|
CpIr(CO)L
+ MeI
|
50
|
35
|
15
|
-
|
-
|
-
|
none
|
|
log k
|
t-BuO2H + PZ3
|
20
|
35
|
3
|
42
|
-
|
128
|
none
|
|
log k
|
Co(CO)3NO
+ PZ3 THF
|
65
|
35
|
0
|
0
|
-
|
120
|
none
|
|
Os-P BL
|
Os3(CO)11(PZ3)
|
35
|
35
|
0
|
30
|
-
|
-
|
none
|
|
log k
|
FeCp(CO)(h3-CH2C6H5)
+ PZ3
|
14
|
36
|
8
|
42
|
-
|
119
|
P(p-FC6H4)3
|
|
Ru-P BL
|
Cp*Ru(PZ3)Cl
|
21
|
36
|
0
|
43
|
-
|
-
|
P[OCH2)3]Cet, PCl(NC4H8)2
|
|
log k
|
Co(CO)3NO
+ PZ3 toluene
|
63
|
37
|
0
|
0
|
-
|
122
|
none
|
| -DGo
|
Z3COH
+ H(+)=Z3COH2(+) |
0
|
37
|
0
|
63
|
-
|
- |
none |
|
J(CH)
|
Co(Me)(PZ3)(dmg)2
|
39
|
37
|
0
|
24
|
-
|
120
|
P(CH2CH2CN)3,PPhEt2
|
|
log (anti/syn)
|
CH2=CHCH(OSiZ3)SiMe3+OsO4
|
-
|
39
|
-
|
-
|
-
|
-
|
none
|
| log ka |
{Me(O)Re(mtp)}2
+ PZ3 |
35
|
40
|
5
|
20
|
-
|
120
|
none |
|
log k
|
Ru(bpy)2(PZ3)(H2O)(+2)
+ AN
|
45
|
41
|
14
|
-
|
-
|
-
|
P(I-Bu)3,PPh2(o-MeC6H4)
|
| log k |
Ru3(CO)12
+ PZ3 = Ru3(CO)11(PZ3)
+ CO
|
43
|
44
|
13
|
0
|
-
|
129
|
P[OCH2)3]CEt, P(Pyr)3 |
|
log k
|
t-BuO2+ PZ3
|
-
|
45
|
-
|
48
|
-
|
137
|
P(OPh)3
|
|
log k
|
HSiZ3
+[RhCl(cod)PPh3]
|
53
|
47
|
0
|
0
|
-
|
-
|
HSiOct)3
|
|
log Init Rate
|
PhCOMe+HSiZ3
(R-BINAP/[Rh(COD)Cl]2
|
53
|
47
|
0
|
-
|
-
|
-
|
none
|
|
log k
|
Cp2Fe2(CO)3
+ PZ3
|
30
|
49
|
21
|
0
|
-
|
-
|
none
|
|
log k
|
Cr(CO)5(HSiZ3)
(dissoc)
|
51
|
49
|
0
|
0
|
-
|
-
|
PPh2Cl, PMeCy2
|
|
log k
|
(CpCO2Me)Co(CO)2
+ PZ3
|
50
|
50
|
0
|
0
|
-
|
133
|
PBu3
|
|
log k
|
h-(C5H5)Fe(CO)(acetone)(COMe)+
+SZ2
|
50
|
50
|
0
|
-
|
-
|
-
|
none
|
|
log k
|
HSiZ3
+ Sx
|
31
|
51
|
18
|
-
|
-
|
147
|
PPhMe2
|
|
log K
|
MeRe(NAr)2[P(OMe)3]2
+ 2PZ3
|
-
|
52
|
-
|
-
|
-
|
-
|
none
|
|
J P/Pt
|
PtPh2(CO)L
|
44
|
56
|
0
|
-
|
-
|
-
|
P(o-MeC6H4)3,PPhMe2, PPh2Me
|
|
log k
|
PtPh2(CO)(5-aminoquinoline)
+ L
|
22
|
66
|
12
|
-
|
-
|
-
|
PCy3
|
|
log k
|
PZ3 +H2O2
|
28
|
72
|
0
|
-
|
-
|
-
|
none
|
|
-DHrx
|
[(p-cymene)RuCl2]2
+ L
|
16
|
79
|
0
|
5
|
-
|
-
|
PPh2Cy,PPh2Et,P(i-Bu)3, P(Pyr)
|
|
log major/minor
|
Evans alkylation
|
5
|
85
|
10
|
-
|
-
|
113
|
none
|
|
log major/minor
|
Evans
Diels Alder
|
0
|
90
|
10
|
-
|
-
|
114
|
none
|
|
Property:
[DGo(acid)
+DGo(proton
affinity)] for the following gas phase reactions:
|
ROH
= RO(-) + H(+) DGo(acid)
ROH
+ H(+) = ROH2(+) DGo(proton
affinity)
|
0
|
100
|
0
|
0
|
0
|
-
|
none |
|
log k
|
Os6(CO)20(NCMe)(L)
(Dissoc)
|
42
|
-
|
-
|
-
|
-
|
-
|
P(p-FC6H4)3
|
(L)(dgm)2_JCH/Image3.gif){kind=link}