Supporting Information for
Transition
metal
complexes
of
dihydroquinazoline
containing ligand: Synthesis, crystal Structures, physical
properties
Fuxing Shen, Wei Huang, Xingcai Huang, Song Peng and Dayu Wu*
Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, School of
Petrochemical Engineering, Changzhou University, Changzhou 213164, People’s
Republic of China
1. IR Spectroscopy ...........................................................................................S2-6
2. View of packing structure of the complexes 2-4...........................................S7
3. Shape Measures calculation to the closest geometries.................................S8
S1
1. IR Spectroscopy
1
100
T/%
80
60
40
20
0
4000
3500
3000
2500
2000
1500
1000
-1
Wavenumber / cm
Figure S1．IR spectrum of [Co(PPQ)2](ClO4)2·H2O (1) at room temperature.
S2
500
2
100
80
T/%
60
40
20
0
4000
3500
3000
2500
2000
1500
1000
-1
Wavenumber / cm
Figure S2．IR spectrum of [Ni(PPQ)2](ClO4)2·2H2O (2) at room temperature.
S3
500
100
3
T/%
80
60
40
20
0
4000
3500
3000
2500
2000
1500
1000
500
-1
Wavenumber / cm
Figure S3．IR spectrum of [Cu(PPQ)2](ClO4)2·CH3OH·H2O (3) at room temperature.
S4
4
100
80
T/%
60
40
20
0
4000
3500
3000
2500
2000
1500
1000
500
-1
Wavenumber / cm
Figure S4 ． IR spectrum of [Zn(PPQ)2](ClO4)2·CH3OH·3CH3CN·2H2O (4) at room
temperature.
S5
100
5
T/%
80
60
40
20
4000
3500
3000
2500
2000
1500
1000
500
-1
Wavenumber / cm
Figure S5．IR spectrum of [Cd(PPQ)2·NO3](NO3)·CH3CN (5) at room temperature.
S6
2. View of packing structure of the complexes 2-4.
(a)
(b)
(c)
Figure S1. View of packing structure of the complexes 2-4. The figure a-c is corresponded to the
compound 2-4, respectively.
S7
3. Shape Measures calculation to the closest geometries for 1 to 5.
Table S1. Results of Continuous Shape Measures calculation using SHAPE with the closest
geometries for each metal center.
-------------------------------------------------------------------------------S H A P E v2.1 Continuous Shape Measures calculation
(c) 2013 Electronic Structure Group, Universitat de Barcelona
--------------------------------------------------------------------------------Complex 1 to 4
HP-6
PPY-6
OC-6
TPR-6
JPPY-6
Complex 5
HBPY-8
CU-8
SAPR-8
TDD-8
JGBF-8
JETBPY-8
JBTPR-8
BTPR-8
JSD-8
TT-8
complex
1
2
3
4
5
HP-6
34.352
32.294
33.829
33.176
HBPY-8
CU-8
13.735
8.306
1 D6h
2 C5v
3 Oh
4 D3h
5 C5v
Hexagon
Pentagonal pyramid
Octahedron
Trigonal prism
Johnson pentagonal pyramid J2
3 D6h Hexagonal bipyramid
4 Oh
Cube
5 D4d Square antiprism
6 D2d Triangular dodecahedron
7 D2d Johnson gyrobifastigium J26
8 D3h Johnson elongated triangular bipyramid J14
9 C2v Biaugmented trigonal prism J50
10 C2v Biaugmented trigonal prism
11 D2d Snub diphenoid J84
12 Td
Triakis tetrahedron
PPY-6
19.660
22.475
22.693
20.382
OC-6
4.431
2.181
2.984
4.557
TPR-6
9.093
10.944
11.863
10.744
JPPY-6
23.708
26.539
26.646
24.185
SAPR-8 TDD-8 JGBF-8 JETBPY-8 JBTPR-8 BTPR-8 JSD-8
4.150
2.499
12.794
S8
25.056
3.782
3.191
5.321
TT-8
9.146