Solvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine

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Solvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine S.J. KOYAMBO-KONZAPA a, A. MINGUIRBARA b, M. NSANGOU c, a Centre for Atomic, Molecular physics and Quantum Optics Faculty of Science The University of Douala P.O. Box 8580 Douala, Cameroon b The University of Maroua P. O. Box 46 Maroua, Cameroon c Higher Teacher s Training College The University of Maroua P. O. Box 46 Maroua, Cameroon 1 Supplementary Materials To whom correspondence should be addressed. E-mail: mnsangou@yahoo.com, phone: +237 677 64 52 10 1

1.1 Structures of L-diglycine and L-dialanine in gas and in water Table 1: Some selected bond lengths (Å), bond angles (degree) and dihedrals of L-diglycine and L-dialanine in gas and water as derived from RHF/cc-pVDZ and RHF/cc-pVDZ/COSMO calculations Bond lengths L-diglycine L-diglycine R L-dialanine L-dialanine R (Å) gas water (Å) gas water (Å) N t -H 1 1.055 1.012 0.043 1.038 1.012 0.026 N t -H 2 1.009 1.013 0.003 1.009 1.013 0.003 N t -H 3 1.009 1.013 0.003 1.009 1.013 0.003 N t -C a1 1.492 1.474 0.018 1.505 1.485 0.020 C a1 -H - - - 1.087 1.086 0.001 C a1 -C b 1.543 1.517 0.026 1.542 1.527 0.015 C a1 -C g1 - - - 1.526 1.525 0.001 C g1 -H 1 - - - 1.093 1.091 0.002 C g1 -H 2 - - - 1.091 1.089 0.002 C g1 -H 3 - - - 1.092 1.090 0.002 C b =O 1.225 1.213 0.012 1.218 1.215 0.003 C b -N 1.289 1.323 0.034 1.305 1.323 0.018 N-H 1.024 1.001 0.023 1.017 1.001 0.016 N-C a2 1.458 1.447 0.011 1.471 1.455 0.016 C a2 -H - - - 1.089 1.090 0.001 C a2 -C g2 - - - 1.520 1.530 0.010 C g2 -H 1 - - - 1.088 1.089 0.001 C g2 -H 2 - - - 1.093 1.090 0.003 C g2 -H 3 - - - 1.093 1.093 0.000 C a2 -C t 1.564 1.534 0.030 1.569 1.541 0.028 C t =O 1 1.211 1.235 0.024 1.212 1.236 0.024 C t =O 2 1.243 1.237 0.006 1.248 1.238 0.010 NH...O 2 C t 1.762 2.155 0.393 1.804 2.131 0.327 Bond angles θ θ (degree) (degree) (degree) C a2 -C t -O 2 113.5 117.5 4.0 114.4 117.6 3.2 N-C a2 -C t 105.3 110.8 5.5 104.8 109.1 4.3 N-C b =O 129.7 125.1 4.6 129.5 125.2 4.3 C a2 -N-C b 129.5 124.0 5.5 125.6 124.4 1.2 C a1 -C b -N 115.2 114.9 0.3 114.0 115.2 1.2 N t -C a1 -C b 103.9 109.3 5.4 103.5 107.0 3.5 C a1 -C b =O 115.2 120.0 4.8 116.5 119.6 3.1 N t -C a1 -C g1 - - - 110.8 110.1 0.7 C b -C a1 -C g1 - - - 110.8 111.7 0.9 Dihedrals θ θ (degree) (degree) (degree) O=C b -N-H 179.8 179.3 0.5-164.8-176.1 11.3 N t -C a1 -C b =O 0.0-9.4 9.4-14.9-23.5 8.6 C g1 -C a1 -C b =O - - - 103.9 97.1 6.8 C a1 -C b =N-C a2 179.8 178.4 1.4 148.6 173.0 24.4 C b =N-C a2 -C t 0.2-0.8 1.0-124.5-156.8 32.3 C b =N-C a2 -C g2 - - - 112.9 80.3 32.6 N-C a2 -C t -O 2 0.0 0.2 0.2-1.7-8.8 7.1 2

1.2 Total electronic energy of solvated L-diglycine and L-dialanine Table 2: Electronic, vibrational and total electronic energy of solvated L-diglycine and L-dialanine as derived from B3LYP/6-31++G(d) calculations Molecule Solvation model Ee(a.u) ZPVE (a.u) Etot(a.u) implicit (Continuum) -492.476029 0.138119-492.33791 L-diglycine explicit (12W) -1409.756705 0.443558-1409.31315 explicit in implicit (12W/continuum) -1409.808881 0.439664-1409.36922 implicit (Continuum) -571.112853 0.194065-570.918788 L-dialanine explicit (12W) -1488.384038 0.497895-1487.88614 explicit in implicit (12W/Continuum -1488.433815 0.492924-1487.94089 E e, Electronic energy; ZPVE, Zero Point Vibrational Energy; E tot = E e + ZPVE, total electronic energy 3

1.3 Vibrational modes of solvated L-diglycine and L-dialanine Table 3: Assignment of vibrational modes of L-diglycine surrounded by 12W (explicit solvation model) and L-diglycine surrounded by 12W and placed in a continuum (12W/Continuum or hybrid solvation model). Frequencies are in cm 1 and intensities in KM/Mol. Exp [9] L-diglycine/12W L-diglycine/12W/Continuum IR Raman Calc (I) Assignment(PED %) Calc (I) Assignment(PED %) 3808 (106.3) W8(H-O-H) (40); W11(H-O-H) (10); 3795 (190.3) W8(H-O-H) (81); b(w7...w8) (21); b(w7...w8) (8); W6(H-O-H) (8); 3613 (517.4) t(w8...w10) (44); W10(H-O-H) (26); 3574 (1086.9) t(w8...w10) (30); W10(H-O-H) (13) b(w10...w12)(10); 3438 (339.3) t(w4...w6) (60); b(w5...w6) (19); 3427 (684.0) t(w4...w6) (30); b(w5...w6) (25); b(w4...w6) (8); Cb-N-H (8); 3141 (1006.3) NtH3-Asymrock(28); NtH3-Asymrock(23); 3118 (1084.7) NtH3-Asymrock(23); NtH3-Asymrock(18); NtH3-Asymbend(14); NtH3 Symrock(11); NtH3-symbend(9); NtH3-Asymbend(13); NtH3 Symrock(10); NtH3-symbend(9); t(nt-ca1)(9); 2973 (1229.4) b(nth3...w7)(59); NtH3-Asymrock(35); 2735 (1054.9) b(nth3...w7)(57); NtH3-Asymrock(38); 1795 (53.4) t(nth3...w7)(26); b(nth3...w10(14); 1783 (103.4) t(nth3...w7)(24); b(nth3...w10(18); NtH3-sym st(9); NtH3-Asymbend(9); 1637 1670 (77.1) NtH3-Asym st(21); t(nth3...w10(12); 1653 (594.8) NtH3-Asym st(32);t(nth3...w10(13); W8(H-O-H) (10); W8-asym st(12); 1510 1517 1511 (10.9) Ca1H2-rock(64);Ca1H2-wag(9); 1496 (18.9) Ca1H2-rock(65);Ca1H2-asym st(10); Ca1H2-bend2(8); Ca1H2-wag(8); 1484 (19.3) Ca2H2-asym st(42); Ca2H2-twist (22); 1473 (24.2) Ca2H2-asym st(43); Ca2H2-twist (23); Ca2H2-rock (15); t(n-ca2) (9); Ca2H2-rock (15); 1444 1444 1455 (34.2) Ca1H2-bend2(28);Ca1H2-asym st(22); 1456 (45.8) Ca1H2-bend2 (30);Ca1H2-wag (19); Ca1H2-wag(19); Ca1H2-asym st(18); 1413 1413 1376 (316.3) Ca1H2-sym st(17); NtH3-Asymbend(16); 1382 (16.7) Ca1H2-twist (19);Ca1H2-asym st(15); Ca1H2-twist (14); Ca1H2-asym st(12); Ca1H2-sym st(15); NtH3-Asymbend(13); NtH3-Asym st(8); NtH3-Asym st(8); 1332 1332 1356 (13.1) Ca2H2-bend2(17);t(Cb-N)(14); 1357 (34.9) Ca2H2-bend2(25);Ca2H2-sym st(12); t(nth3...w10(11);cb-n-ca2(8); t(nth3...w10(9);ca2h2-rock(8); NtH3-Asymbend(8); 1217 (6.0) NtH3-Asym st(22); NtH3-sym st(16); 1216 (12.3) NtH3-Asym st(23);nth3-sym st(17); Ca1H2-sym st(15); Ca1H2-asym st(12); Ca1H2-sym st(14); Ca1H2-asym st(11); 1130 1130 1181 (5.6) t(nth3...w10(24);t(nth3...w7)(15); 1172 (13.7) t(nth3...w10(21);t(nth3...w7)(15); t(nt-ca1)(13);ca1h2-sym st(12); Ca1H2-wag(14);t(Nt-Ca1)(14); Ca1H2-wag(11); Ca1H2-sym st(9); 1117 1102 (10.8) Ca2H2-scisso(19);t(Cb-N)(17); 1112 (23.1) Ca2H2-scisso(27);t(Cb-N)(14); Ca2H2-wag(8); Ca1H2-scisso(10);Ca2H2-wag(8); 1033 1033 1021 (23.5) NtH3-Asymbend(17);N-Ca2(11); 1026 (30.2) NtH3-Asymbend(20);CtCO-Asymbend(11); CtCO-Asymbend(9);Ca2H2-sym st(8); N-Ca2(10);Ca2H2-sym st(9); 997 1007 (175.2) t(w1...w3)(42);b(w1...w3)(11); W1(H-O-H)(9);b(C=O1...W1)(8); 980 983 (6.3) Ca1H2-twist(23);Ca1H2-wag(13); 970 (0.9) Ca1H2-twist(23);Ca1H2-wag(12); Ca1-Cb(11);t(W5...W7)(9); Ca1-Cb(8);t(W5...W7)(8); 929 933 916 (48.7) t(w11...w12)(28); 909 (57.0) t(w11...w12)(14);cb-n(10); 897 898 897 (37.1) b(nh...w4)(11);b(c=o2...w5)(8); 897 (147.8) t(w11...w12)(16);b(w9...w10)(10); t(c=o...w8)(9); 722 (51.0) Ca2H2-scisso(11); b(c=o2...w5)(10); 720 (57.3) Ca2H2-scisso(10); NtH3-Asymbend(8); 678 (13.6) CtOO-asym st(27); t(n-ca2) (9); 681 (30.1) CtOO-asym st(32); t(ca2-ct) (12); t(ca2-ct) (9); t(n-ca2) (10); Cb-N (8); R., Raman; IR., Infrared; PED., Potentiel Energy Distribution; W., Water; I., Intensity 4

Table 4: Assignment of the L-dialanine vibrational modes observed in 12W and 12W/Continuum. Frequencies are in cm 1 and intensities in KM/Mol. Exp [10] L-dialanine/12W L-dialanine/12W/Continuum IR Raman Calc (I) Assignment(PED %) Calc (I) Assignment(PED %) 3809 (123.6) W8(H-O-H) (59); b(w7...w8) (24); 3796(188.5) W8(H-O-H) (84); b(w7...w8) (18); W11(H-O-H) (10); 3610 (485.1) t(w8...w10) (41); W10(H-O-H) (26); 3579 (951.5) t(w8...w10) (32);W10(H-O-H) (16); b(w10...w12)(9); W10-asym st(8); t(w7...w8) (14); b(w10...w12)(8); 3446 (190.8) t(w4...w6) (33); b(w5...w6) (26); 3426 (773.9) b(w5...w6) (30); t(w4...w6) (21); b(w4...w6) (11); b(w4...w6) (10); Ca2-N-H (8); 3151 (899.7) NtH3-Asymrock(21); NtH3-Asymbend(19); 3125 (872.1) NtH3-Asymrock(20); NtH3-Asymbend(17); NtH3-Asymrock(16); NtH3 Symrock(10); NtH3-Asymrock(14); Ca1-H (13); NtH3-symbend(8); NtH3 Symrock(8); 2966 (1345.5) b(nth3...w7)(54); NtH3-Asymrock(29); 2754 (1088.5) b(nth3...w7)(49); NtH3-Asymrock(29); 1789 (101.2) t(nth3...w7)(15); b(nth3...w10(8); 1779 (118.7) t(nth3...w7)(25); b(nth3...w10(19); NtH3-Asymbend(8); 1630 1669 (212.2) W8(H-O-H) (21); NtH3-Asym st(18); 1669 (24.3) W8-asym st(25); W8(H-O-H) (19); t(c=o...w8) (12); t(nth3...w10(10); b(c=o...w8) (12); 1595 1600 1528 (1.6) Ca1H3-Asymbend(34); Ca1H3-Asymroc(14); 1516 (4.3) Ca1H3-Asymbend(30);Cg1H3-Asym s(14); Cg1H3-Asym s(10); Ca1H3-symben(9); Ca1H3-Asymroc(13); Ca1H3-symben(9); Ca1H3 Symroc(8); Ca1H3 Symroc(8); 1519 1517 (14.9) Ca2H3-Asymbend(32); Ca2H3-Asymroc(15); 1508 (19.0) Ca2H3-Asymbend(33); Ca2H3-Asymroc(20); Cg2H3-sym st(10); Ca2H3-symben(9); Ca2H3 Symroc(8); 1465 1463 1451 (38.0) Cb-Ca1-H (22); Ca1H3-Asymbend(17); 1431 (55.8) Cg1H3-Asym s(15); Cb-Ca1-H (9); Cg1H3-Asym s(10); Cg1-Ca1-H (9); 1413 1414 1394 (131.6) Nt-Ca1-H (11); b(c=o2...w2)(11); 1396 (209.4) CtCO-Asymbend(15);Cg2H3-Asym s(13); Ca2H3-Asymbend(10); b(c=o2...w2)(9); 1378 1378 1386 (63.5) NtH3-Asymbend(11); Nt-Ca1-H (11); 1383 (43.0) Nt-Ca1-H (22); NtH3-Asymbend(13); Ca1-H (10); Cb-Ca1-Cg1 (9); Ca1-H (11); Cb-Ca1-Cg1 (11); Cb-Ca1-H (8); 1354 1354 1360 (1.8) N-Ca2-H (38); Ca2-H (36); 1351 (3.9) H-Ca2-Ct (51); N-Ca2-H(24); H-Ca2-Ct (20); t(n-ca2) (15); t(n-ca2) (20); Ca2-H (15); 1303 1304 1282 (6.0) NtH3-Asym st(16); NtH3-Asymbend(13); 1282 (14.7) NtH3-Asym st(15); NtH3-Asymbend(13); Nt-Ca1-Cg1 (8); Nt-Ca1-Cg1 (9); Cb-Ca1-H (9); 1215 1217 1197 (19.1) t(nth3...w10(17); Nt-Ca1 (12); 1193 (38.8) t(nth3...w10(16); Nt-Ca1 (11); NtH3-sym st(10); NtH3-sym st(9); NtH3-Asym st(8); 1136 1136 1137 (12.5) t(nt-ca1) (9); Ca1H3-Asymroc(8); 1134 (23.4) Cg1H3-sym st(10); t(nt-ca1) (9); Ca2-Cg2 (8); 1113 1113 1118 (15.0) N-Ca2-Cg2 (46); N-Ca2-Ct (10); 1114 (0.6) N-Ca2-Cg2 (32); CtCO-Asymbend(8); 1075 1073 (110.0) b(nh...w4) (42); Cb-N-Ca2 (12); 1075 (26.2) N-Ca2-Cg2 (28); Cb-N-Ca2 (21); 1003 1034 (10.1) Cb-Ca1-Cg1 (20); Ca1-Cg1 (12); 1033 (13.0) Cb-Ca1-Cg1 (20); Ca1-Cg1 (9); NtH3-Asymbend(8); Cg1-Ca1-H (8); NtH3-Asymbend(8); Cg1H3-sym st(8); 923 922 (18.3) t(ca2-ct) (18); N-Ca2-Ct (14); 922 (142.1) b(w2...w4) (36); N-Ca2-Ct (9); Cg2H3-sym st(13); t(cb-n) (10); t(ca2-ct) (8); Cg2H3-sym st(8); Ca2-Ct (10); Cb-N (9); 848 842 (48.4) N-H (17); b(w7...w8) (11); 842 (221.4) N-H (22); t(nh...w4) (13); b(c=o...w8) (8); 777 762 (50.5) CtOO-asym st(43); CtCO-Asymbend(29); 763 (149.2) CtOO-asym st(40); b(c=o2...w2)(14); t(ca2-ct) (14); b(c=o2...w2)(12); CtCO-Asymbend( 11); t(ca2-ct) (9); R., Raman; IR., Infrared; PED., Potentiel Energy Distribution; W., Water; I., Intensity 5

1.4 Energy landscape of solvated L-diglycine Figure 1: Energy landscape obtained by varying the torsional angles θ 1 and θ 2 (θ 1 =Nt-Ca1-Cb-N and θ 2 =Cb- N-Ca2-Ct). Calculations were performed at the DFT/6-31++G * level of theory. 6

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