Supporting Information
Hyperbranched Aliphatic Polyether Esters by Ring-opening
Polymerization of Epoxidized 2-Hydroxyethyl methacrylate
Xinhua Huang,1 Min Seon He,1 Jin-Wook Yoo,2 Jin-Seok Choi,3 Il Kim*,1
List of contents
1. Figure S1 Preparation of 2-hydroxyethyl 2-methyloxirane-2-carboxylate
(HEMOC).
2. Figure S2 One of the transesterification was occurred between the OH groups and
the ester of terminal HEMA units.。
3. Figure S3 Photographic images of the pHEMOCs (H1-H6) changing from sticky
liquid to neat solid along with the increase of molecular weight.
4. Figure S4 Variation of radius of gyration according to molecular weight of
pHEMOC calculated by molecular dynamics simulation using Forcite module in
Accelrys Materials Studio®.
5. Table S1 Collected data from molecular dynamics calculations by using Forcite
and Amorphous Cell module in the Materials Studio software (Version 4.3).
6. Figure S5 1H NMR spectra of pHEMOCs: H1–H4 (left) in CDCl3 and H5 and H6
in DMSO-d6.
7. Figure S6 13C, 1H-HSQC spectrum of pHEMOC (H1) in CDCl3 at 25 °C.
8. Figure S7 1H,1H-COSY spectra of pHEMOC (H1) in CDCl3 at 25 °C.
9. Figure S8 1H NMR spetra of pHEMOC (H3) in D2O at different degradation time
at 37 ˚C under neutral (pH 7.4) condition.
Figure S1 Preparation of 2-hydroxyethyl 2-methyloxirane-2-carboxylate (HEMOC).
Figure S2 One of the transesterification was occurred between the OH groups and the
ester of terminal HEMA units.
Figure S3 Photographic images of the pHEMOCs (H1-H6) changing from sticky
liquid to neat solid along with the increase of molecular weight.
Figure S4 Variation of radius of gyration according to molecular weight of pHEMOC
calculated by molecular dynamics simulation using Forcite module in Accelrys
Materials Studio®.
Table S1 Collected data from molecular dynamics calculations by using Forcite and
Amorphous Cell module in the Materials Studio software (Version 4.3).
Property
Molecular weight
Total enthalpy
Total energy
Temperature
Pressure
Volume
Density
Solubility parameter
Bulk modulus (Voigt)
Shear modulus (Voigt)
Valence energy
Bond
Angle
Torsion
Inversion
Non-bond energy
Hydrogen bond
van der Waals
Electrostatic
Unit
g/mol
kcal/mol
kcal/mol
K
GPa
Å3
g/cm3
(cal/cm3)1/2
GPa
GPa
kcal/mol
kcal/mol
kcal/mol
kcal/mol
kcal/mol
kcal/mol
kcal/mol
kcal/mol
kcal/mol
Amorphous cell bearing 10 pHEMOC molecules
573
11810.4
4394.6
539.6
8.135
6336.7
1.500
10.31
5.25
2.39
1535.1
495.0
824.1
203.7
12.3
1526.6
-68.7
778.9
816.4
1010
19764.4
7989.2
566.1
7.315
11188.6
1.500
11.94
2.48
2.01
2869.1
901.7
1589.4
357.2
20.8
2709.7
-127.4
1292.5
1544.6
3055
21905.3
19928.8
513.16
0.288
47691.1
1.064
9.63
4.16
2.04
7461.0
2713.7
3832.9
843.5
70.9
6002.1
-145.8
1184.7
4963.3
10364
72687.5
67384.1
510.35
0.221
166783.6
1.032
9.38
3.17
1.39
24933.8
9004.1
12716.3
3007.1
206.3
20814.6
-365.5
3916.6
17263.5
Figure S5 1H NMR spectra of pHEMOCs: H1–H4 (left) in CDCl3 and H5 and H6 in
DMSO-d6.
Figure S6 13C, 1H-HSQC spectrum of pHEMOC (H1) in CDCl3 at 25 °C.
Figure S7 1H,1H-COSY spectra of pHEMOC (H1) in CDCl3 at 25 °C.
Figure S8 1H NMR spetra of pHEMOC (H3) in D2O at different degradation time at
37 ˚C under neutral (pH 7.4) condition.