SUPPLEMENTARY INRMATIN Isomnnide-Contining Poly(butylene 2,5-furndirboxylte) Copolyesters vi Ring pening Polymeriztion Jun Crlos Morles-Huert, 1 Antxon Mrtínez de Ilrduy 1 Slvdor León 2 nd Sebstián Muñoz-Guerr 1* 1 Deprtment d Enginyeri Quími, Universitt Politèni de Ctluny, ETSEIB, Digonl 647,8028 Brelon, Spin 2 Deprtmento de Ingenierí Quími, Universidd Politéni de Mdrid, ETSIIM, Gutiérrez Absl 2, 28006 Mdrid, Spin Correspondene to: S. Muñoz-Guerr (E-mil: sebstin.munoz@up.edu) Additionl Supporting Informtion (SI) my be found in the online version of this rtile. Contents: igure S1. ) 1 H NMR, b) HPLC nd ) MALDI T of (B) n. igure S2. 1 H NMR of the rude produt obtined in the yliztion retion of Im nd DCA-Cl 2 showing the presene of both yli nd liner oligomeri speies. igure S3. 1 H NMR of the retion produt obtined in the ondenstion of Is with DCA-Cl 2. igure S4. Reltive energy (kl mol -1 residue) of yli oligo(isohexide furnote) determined by energy minimiztion with pplition of the GRMACS fore-field nd tken s referene the orresponding liner speies.(simultion detils nd referenes). igure S5. 1 H NMR spetr of the whole series of opb x Im y opolyesters with indition of signl ssignments. igure S6. Powder XRD profiles reorded from semirystlline opb x Im y nd the PB nd PIm homopolyesters. Spings indited in Å. igure S7. Polrizing optil mirogrphs of thin films of PB nd semirystlline opb x Im y. igure S8. DSC tres of PB, PIm nd opb x Im y opolyesters showing the infletions due to glss-trnsitions.
) CDCl 3 b C C C C n b b) (B) 2 (B) 3 CHCl 3 (B) 4 0 5 10 15 20 25 30 35 40 45 time (min) ) 100 90 80 70 60 50 40 30 20 10 0 % Intensity (B) 2 +N (B) 3 +N 210 (B) 4 +N (B) 5 +N 400 600 800 1000 1200 1400 mss (m z -1 ) igure S1. ) 1 H NMR, b) HPLC nd ) MALDI T of (B) n.
CHCl 3 b e n-1 e e end end b b end igure S2. 1 H NMR of rude (Im) n. CHCl 3 f H e i h d I Hg h end, d end * f e, l h, d g e end,l end igure S3. 1 H NMR of liner oligomers of PIs.
Energy(kl mol residue -1 ) 12 10 8 6 4 2 0-2 1 2 3 4 5 6 n (Id) n (Is) n (Im) n igure S4. Reltive energy (kl mol -1 residue -1 ) of yli oligo(isohexide furnote)s vs size of the yle size determined by energy minimiztion with pplition of the GRMACS fore-field nd tken s referene the orresponding liner speies. Simultion detils: Clssil moleulr mehnis minimiztions hve been rried out on liner nd yli oligomers with the GRMS fore-field 1, nd the orresponding energy prmeters hve been obtined with the Atomisti Topology Builder (ATB) online tool. 2 The geometry of the yli oligomers (Im) n, (Is) n nd (Id) n with n rnging from 2 to 5 ws optimized, nd the reltive energy by monomer ws omputed reltive to the orresponding liner polymer. The modelling ws performed with the GRMACS softwre. 3 1. ostenbrink, C.; Vill, A.; Mrk, A.E.; vn Gunsteren, W.. J. Comput. Chem. 2004, 25, 1656-1676. 2. ) Mlde, A.K.; Zuo, L.; Breeze, M.; Stroet, M.; Poger, D.; Nir, P.C.; ostenbrink, C.; Mrk, A.E.; J. Chem. Theory Comput. 2011, 7, 4026-4037; b) Cnzr, S.; El-Kebir, M.; Pool, R.; Elbssioni, K.; Mlde, A.K.; Mrk, A.E.; Geerke, D.P.; Stougie, L.; Klu, G.W. J. Comput. Biol. 2013, 20, 188-198; ) Kozir, K.B.; Stroet, M.; Mlde, A.K.; Mrk, A.E. J. Comp. Aided Mol. De. 2014, 28, 221-233. 3. Eihenberger, A.P.; Allision, J.R.; Dolen, J.; Geerke, D.P.; Hort, B.A.C.; Meier, K.; ostenbrink, C.; Shmid, N.; Steiner, D.; Wng, D.Q.; vn Gunsteren, W.. J. Chem. Theory Comput. 2011, 7, 3379-3390.
h f i e f H g i d f f H i i f, i f i g i h i d f e f PB opb 95 Im 5 opb 90 Im 10 opb 80 Im 20 opb 70 Im 30 opb 60 Im 40 opb 50 Im 50 PIm igure S5. 1 H NMR spetr of the whole series of opb x Im y opolyesters with indition of signl ssignments.
5.0 3.9 3.6 PB 6.0 5.5 5.0 4.5 4.0 3.5 3.0 2.5 d (Å) opb 95 Im 5 opb 90 Im 10 PIm igure S6. Powder XRD profiles reorded from semirystlline opb x Im y nd the PB nd PIm homopolyesters. Spings indited in Å. igure S7. Polrizing optil mirogrphs of thin films of PB nd semirystlline opb x Im y. PB opb 95 Im 5 endo opb 90 Im 10 opb 80 Im 20 opb 70 Im 30 opb 60 Im 40 opb 50 Im 50 PIm 20 40 60 80 100 120 140 160 180 200 Temperture ( o C) igure S8. DSC tres of PB, PIm nd opb x Im y opolyesters showing the infletions due to glss-trnsition.