Supplementary materials. Mode Analysis. Matthias M. N. Wolf, Christian Schumann, Ruth Groß, Tatiana Domratcheva 1 and Rolf. Diller
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1 Supplementary materials Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis Matthias M. N. Wolf, Christian Schumann, Ruth Groß, Tatiana Domratcheva 1 and Rolf Diller Fachbereich Physik, TU Kaiserslautern, D Kaiserslautern, Germany 1 Max-Planck-Institut für medizinische Forschung, D Heidelberg, Germany
2 Figure S1 Transient absorption spectra of Riboflavin in DMSO solution (c = 0.5 mm, 1 mm pathlength). For the time resolved experiments a concentration of 13 mm and a pathlength of 200 µm was used.
3 Conformer no-hb, B3LYP/6-31G(d) S 0 Conformer HB, B3LYP/6-31G(d) S 0 Conformer no-hb, HF/6-31G(d) S 0 Conformer HB, HF/6-31G(d) S 0 Conformer no-hb, CIS/6-31G(d) S 1 Conformer HB, CIS/6-31G(d) S 1 Figure S2 Calculated IR spectra of riboflavin.
4 Table S1 Equilibrium inter-nuclear distances/å, in the isoalloxazine ring of a riboflavin molecule in two conformers HB and no-hb calculated by the B3LYP, HF and CIS methods with the 6-31G(d) basis set in the S o and S 1 electronic states. Distances S 0, B3LYP S 0, HF S 1, CIS HB no-hb HB no-hb HB no-hb N1-C C2-O C2-N N3-H N3-C C4-O C4-C4a C4a-N N5-C5a C5a-C C6-C C7-CI C7-C C8-CII C8-C C9-C9a C9a-C5a C9a-N N10-C10a C10a-C4a C10a-N N10-C O2-H(O)rib
5 Table S2 Löwdin atomic charges/au, and dipole moments/d, in the isoalloxazine ring of a riboflavin molecule in two conformers HB and no-hb calculated by the B3LYP, HF and CIS methods with the 6-31G(d) basis set in the S o and S 1 electronic states. S 0, B3LYP S 0, HF S 1, CIS Atoms HB no-hb HB no-hb HB no-hb N C O N (N3)H C O C4a N C5a C C C C C9a N C10a C1` Dipole moment
6 Figure S3 Calculated dipole moments for the HB (top) and no-hb (bottom) conformer (see also Table S2).
7 Table S3. Intrinsic harmonic force constants/mdyn/å and intrinsic frequencies/cm -1 (indicated in brackets) in the isoalloxazine ring of a riboflavin molecule in two conformations HB and no-hb calculated by the B3LYP, HF and CIS methods with the 6-31G(d) basis set in the S o and S 1 electronic states. Distance* S 0, B3LYP S 0, HF S 1, CIS HB no-hb HB no-hb HB no-hb N1-C (1154) 4.67 (1108) 5.79 (1234) 5.60 (1213) 5.41 (1192) 5.11 (1159) C2-O (1641) (1704) (1847) (1893) (1822) (1872) C2-N (1057) 3.88 (1010) 5.25 (1174) 4.99 (1145) 5.84 (1238) 5.58 (1210) N3-H 7.11 (3582) 7.12 (3584) 8.19 (3844) 8.19 (3845) 8.20 (3847) 8.09 (3821) N3-C (1108) 5.00 (1147) 5.88 (1242) 6.11 (1266) 5.26 (1176) 5.52 (1204) C4-O (1722) (1714) (1915) (1908) (1869) (1864) C4-C4a 3.43 (985) 3.45 (988) 4.23 (1094) 4.24 (1095) 4.54 (1133) 4.58 (1139) C4a-N (1424) 7.90 (1441) (1627) (1650) 7.37 (1392) 7.30 (1384) N5-C5a 5.34 (1184) 5.30 (1180) 5.75 (1229) 5.74 (1228) 7.39 (1393) 7.54 (1407) C5a-C (1236) 5.45 (1242) 6.04 (1307) 6.10 (1313) 5.68 (1268) 5.59 (1247) C6-C (1345) 6.36 (1341) 7.25 (1432) 7.16 (1423) 6.51 (1357) 6.83 (1390) C7-CI 3.91 (1052) 3.91 (1052) 4.43 (1120) 4.43 (1120) 4.43 (1120) 4.45 (1122) C7-C (1167) 4.87 (1174) 5.33 (1228) 5.41 (1237) 5.02 (1192) 5.00 (1189) C8-CII 3.90 (1050) 3.89 (1050) 4.40 (1116) 4.40 (1116) 4.42 (1118) 4.45 (1123) C8-C (1310) 6.02 (1305) 6.85 (1392) 6.78 (1385) 7.00 (1407) 6.98 (1405) C9-C9a 5.43 (1239) 5.41 (1237) 5.85 (1286) 5.88 (1288) 5.60 (1259) 5.66 (1265) C9a-C5a 4.55 (1135) 4.64 (1146) 5.68 (1268) 5.73 (1273) 4.26 (1098) 4.28 (1100) C9a-N (1154) 4.98 (1144) 5.85 (1206) 5.47 (1198) 6.51 (1307) 6.40 (1296) N10-C10a 5.22 (1171) 5.01 (1148) 6.46 (1302) 6.22 (1278) 4.62 (1101) 4.57 (1095) C10a-C4a 3.93 (1054) 3.79 (1035) 4.39 (1115) 4.33 (1116) 4.90 (1178) 4.79 (1165) C10a-N (1399) 7.58 (1411) 8.70 (1511) 9.15 (1550) 8.91 (1529) 8.91 (1530) N10-C (950) 3.60 (972) 4.06 (1033) 4.18 (1047) 5.41 (1029) 4.14 (1043) * The set of internal coordinates was created by an automated procedure implemented in the PC GAMESS program.
8 Table S4. Ground state harmonic vibrational frequencies/cm -1 and IR intensities/d 2 amu -1 Å -2 of a riboflavin molecule in the HB and no-hb conformers computed by the B3LYP/6-31G(d) method. Frequency (IR intensity) Major components of the normal mode in internal coordinates (ν - bond stretching, δ angle bending, ρ torsion deformation) HB no-hb Isoalloxazine Ribityl 1815 (7.8) νc4o (6.1) ν(c4o4, C2O2)in-phase 1804 (15.0) ν(c2o2, C4O4)out-of-phase 1760 (16.5) νc2o2, δhn3c 1681 (0.4) 1682 (0.4) ν(c6c7, C8C9, C5aC6, C9C9a, N5C4a) 1632 (21.3) 1635 (17.9) ν(n5c4a,c10an1, C8C9) 1591 (10.7) 1594 (10.3) ν(c7c8, C8C9, C5aC9a, N10C10a, C10aN1) 1573 (0.1) 1576 (0.1) ν(n5c4a, C10aN1) 1542 (0.1) δhch 1538 (0.3) 1540 (0.5) ν(c7c8, C5aN5), δ(hc I H, HC II H) δhch 1529 (0.1) 1527 (0.4) δ(hch, HCN) 1522 (1.3) 1523 (0.4) δ(hc I H, HC II H), ν(n5c4a, C9C9a) δ(hch, HCN) 1521 (0.4) 1521 (1.3) δ(hc I H, HC II H) ν(c6c5a, C9aN10) 1518 (0.2) 1517 (0.9) δ(hc I H, HC II H, HC9C), ν(c7c8, C6C5a, C9C9a) δ(hch, HCN) 1504 (0.0) 1506 (0.0) δ(hc I H, HC II H) 1501 (0.1) νcc, δ(hcc, HOC, HCO) 1501 (0.8) δ(hcc, HOC, HCO) 1489 (1.2) νcc, δ(hcc, HOC, HCO) 1479 (0.8) 1476 (0.7) ν(c7c6, C8C9, C4C4a, C9aN10, N5C4a) δ(hcc, HCN) 1462 (0.1) νcc, δ(hcc, HCH, HOC, HCO) 1457 (0.5) 1458 (0.0) νcc, δ(hcc, HCH, HOC, HCO) 1452 (0.1) 1451 (0.1) δ(hc I C7, HC II C8) 1440 (0.3) 1440 (0.0) δ(hc I C7, HC II C8) 1434 (0.0) δ(hcc, HOC, HCO) 1435 (1.9) 1428 (1.1) ν(c6c7, C4aC10a, C5aN5, N1C2) δ(hcn,hcc, HCH, HCO) 1418 (2.2) ν(c6c7, C8C9, C5aN5, C4aC10a, N1C2) δ(hcn, HCC, HOC, HCO) 1416 (0.5) δ(hcn, HCC, HOC, HCO) 1410 (1.5) δ(hcn, HCC, HOC, HCO) 1405 (0.0) 1411 (0.1) δhn3c, ν(n3c4, C2O2, C4C4a C2N3) 1409 (0.0) δ(hcn, HCC, HOC, HCO) 1400 (0.1) δ(hcc, HCO) 1393 (0.6) νc4c4a νcc, δ(hcc, HOC, HCO)
9 1389 (1.5) 1384 (0.6) ν(c6c7, C8C9, C4aC4, C2N3, N3C4, C4aC10a) 1385 (0.0) δ(hcc, HCO, HOC) 1380 (1.9) ν(n10c10a, C10aC4a, C9aC5a, C9C9a) δhcc 1375 (0.4) ν(n10c10a, C5aC6, C7C8, C8C9) δhcc 1374 (4.3) νn10c10a δ(hcc, HCN, HOC, HCO) 1371 (0.5) δ(hcc, HCN, HOC, HCO) 1355 (0.2) ν(c5ac9a, C9C9a, N10C10a, C4N3) δ(hc6c, HN3C) δ(hcc, HCO) 1346 (0.2) 1345 (0.2) ν(c6c5a, C7C8, C9C9a, C9aN10, C4N3) νcc, δ(hcc, HCN, HOC) 1334 (0.3) 1325 (0.0) δ(hcc, HCO, HOC) 1320 (0.0) 1322 (0.4) δ(hc6c, HC9C), ν(c9c9a, C5aN5) 1305 (0.6) 1303 (1.0) δ(hc6c, HC9C), ν(c7c I, C9aN10, N5C5a, N10C1 ) δhcn (4.8) νn5c5a δ(hcc, HCN, HOC) 1296 (0.4) δ(hcc, HCN, HOC) 1280 (0.5) 1278 (0.2) δ(hcc, HCO, HOC) 1257 (2.2) 1268 (3.9) ν(c8c II, C9C9a, C4C4a, C4aC10a, N1C2, C2N3, N3C4) δhcc 1257 (0.5) νco, δ(hcc, HCO, HOC) 1247 (0.8) 1244 (2.1) ν(c7c I, C8C II, N1C2, N3C4), δ(hc6c, HC9C) 1233 (1.6) δ(hcc, HCO, HOC) 1220 (1.0) δ(hcc, HCO, HOC) 1200 (0.6) 1202 (0.7) ν(c9an10, C5aN5, N1C2, C2N3, N3C4), δ(hc6c, HN3C) 1182 (0.3) ν(cc, CO), δ(hcc, HCO, HOC) 1173 (1.0) 1172 (1.4) ν(c7c I, N10C1, N10C10a, C4C4a), δ(hc6c, HC I C7, HC II C8) 1156 (0.4) 1155 (0.9) ν(c7c I, C8C II ) νco, δ(hcc, HCN10) 1143 (0.65) 1142 (0.5) ν(cc, CO), δ(hcc, HCO, HOC) 1120 (0.5) 1121 (0.7) ν(co, CC) δ(hcc, CCC, HCO, HOC) 1102 (1.4) 1100 (3.2) ν(co, CC) 1094 (0.8) νco 1085 (0.8) νco 1084 (0.0) 1084 (0.2) δ(hc I C7, HC II C8), ρhccc in ring I νco 1065 (0.5) 1079 (0.3) ν(cc, CO)
10 Table S5. The S 1 excited state harmonic vibrational frequencies/cm -1 and IR intensities/d 2 amu -1 Å -2 computed by the CIS/6-31G(d) method for the riboflavin molecule in the two conformers HB and no-hb. Frequency (IR intensity) Major components of the normal mode in internal coordinates (ν - bond stretching, δ angle bending, ρ torsion deformation) HB no-hb Isoalloxazine Ribityl 1988 (22.1) νc2o (13.8) νc4o (15.6) νc4o (27.9) νc2o (12.0) 1770 (9.0) ν( C10aN1, C8C9, C6C7) 1749 (2.5) 1740 (3.8) ν(c10an1, C8C9) 1689 (4.5) 1688 (2.8) ν( C9aN10, C6C7, C5aC9a) 1672 (0.1) δhch 1659 (7.0) 1667 (3.0) ν(n5c5a, N5C4a, C5aC6) δhch 1659 (2.1) δhch 1657 (3.4) ν(c5an5, C5aC6, N5C4a) δhch 1652 (1.0) 1654 (1.5) δ(hc I H, HC II H), ν(c9c9a, C7C8) δ(hch, HCN) 1640 (0.8) 1642 (0.2) νcc, δ(hcc, HOC, HCO) 1634 (0.4) 1634 (0.4) δ(hc I H, HC II H) δhcc 1623 (0.5) δ(hc I H, HC II H) ν(n5c4a) 1623 (0.1) 1620 (1.4) δ(hc I H, HC II H), ν(c7c8, C9aC5a) 1619 (0.0) 1619 (0.0) δ(hc I H, HC II H) 1618 (0.6) νcc, δ(hcc, HOC, HCO) 1617 (1.2) δ(hc I H, HC II H) ν(c6c7, C7C8, C9aC5a, C9aN10) 1603 (1.3) ν(n5c4a, C4aC4) νcc, δ(hcc, HOC, HCO) 1600 (0.1) ν(cc,co), δ(hcc, HOC, HCO) 1592 (1.3) 1595 (1.1) ν(n5c4a, C9aN10) νcc, δ(hch, HCN, HOC, HCO) 1584 (0.4) ν(cc, CO), δhcc 1571 (0.4) 1572 (0.1) δ(hc I H, HC II H, HC I C7, HC II C8 ) 1571 (0.4) δ(hcc, HOC, HCO) 1566 (3.5) 1567 (0.9) δhn3c, ν(n10c10a, C4aC10a, N1C2) 1563 (0.2) δ(hc I H, HC II H, HC I C7, HC II C8, HN3C) δhcc 1560 (0.4) 1561 (0.0) δ(hc I H, HC II H, HC I C7, HC II C8, HN3C) δ(hcn, HCC) 1541 (0.4) δ(hcc, HOC, HCO) 1537 (2.7) ν(c5ac6, C6C7, C4aN5, C4aC10a, N1C2) 1535 (3.0) 1534 (0.2) δhn3c, ν(c4ac10a, N1C2, C6C5a, C5aN5, N5C4a, C9aN10) δ(hcc, HOC, HCO) 1533 (1.2) ν(c5ac6, C6C7, C5aN5, C4aN5, C4aC10a, N1C2)
11 1530 (2.3) 1531 (0.2) δ(hcc, HCO, HOC) 1523 (7.6) ν( N1C2, N2N3, N3C4, C4aC4, C4aC10a, C9aN10) 1517 (0.4) ν( C9aN10, C5aN5, C6C7, N3C4) δ(hcc, HCN) 1499 (0.6) 1487 (2.0) δ(hcc, HOC, HCO) 1492 (0.6) 1478 (0.6) δ(hcc, HCO, HOC) 1463 (0.4) 1462 (0.7) ν(c8c9, N10C10a) δ(hcc, HCO) 1456 (1.2) νn10c10a δ(hcc, HCO) 1434 (0.9) 1434 (0.8) ν(c9c9a, N5C5a, N10C1 ) δ(hcc, HOC, HCO) 1433 (0.0) δ(hcc, HOC, HCO) 1418 (0.4) 1411 (1.3) δ(hc6c, HC9C), ν(c8c9,c9c9a) δ(hcc, HOC, HCO) 1407 (1.7) ν(n10c10a, C10aC4a, C5aC6) νcc, δ(hcc, HOC, HCO) 1396 (2.1) 1391 (0.4) δ(hcc, HOC, HCO) 1386 (0.5) ν(c6c5a, C6C7, C9C9a, C9aC5a, C4N3, N3C2), δhn3c δ(hcc, HCO, HOC) 1380 (0.4) νcc, δ(hcc, HOC, HCO) 1370 (4.0) ν(c6c5a, C6C7, C9C9a, C9aC5a, C4N3, N3C2), δhn3c δ(hcc, HCO, HOC) 1362 (1.2) ν(n5c5a, N5C4a, N10C10a, C9aN10) δ(hcc, HOC) 1350 (2.8) ν(c6c7, C6C5a, C5aC9a, N10C10a), δ(hc6c, HC9C) δ(hcc, HCO, HOC) 1342 (3.0) ν(c4c4a, C4N3, C6C5a, C6C7, C8C II ) δ(hcc, HCO, HOC) 1343 (2.7) 1338 (1.4) ν( N1C2, C2N3, N3C4, C4C4a), δ(hc6c, HC9C) δ(hcc, HCO, HOC) 1336 (0.7) ν(c7c I, C8C II, C6C7) δ(hcc, HCO, HOC) 1320 (1.9) δ(hcc, HCO, HOC) 1304 (0.2) 1308 (0.2) ν(c7c I, C8C II, N3C4, C9aN10, N10C10a), δ(hc6c, HC9C) δhcc 1289 (0.2) ν(cc, CO), δ(hcc, HCN10) 1258 (1.1) 1260 (1.0) ν( C7C I, N10C1, N10C10a) νco, δ(hcc, HCN10) 1253 (0.3) 1255 (0.9) ν(cc, CO), δ(hcc, HCO, HOC) 1245 (0.8) ν(cc,co) 1235 (0.8) ν(c7c I, C8C II ) ν(cc,co), δ(hcc, HCO, HOC) 1229 (1.5) 1229 (0.8) ν(c7c I, C8C II ) ν(co, CC) δ(hcc, CCC, HCO, HOC) 1220 (4.3) ν( C7C I, C8C II ) νco 1210 (0.7) ν(co, CC) 1199 (0.3) ν(co, CC), δ(hcn, OCC, HOC) 1191 (1.8) ν( C7C I, C8C II, N10C10a, C4N3) νco 1178 (0.1) ν( C7C I, C8C II, N10C9a) ν(co, CC) 1176 (1.3) ν(co, CC) 1166 (0.0) 1167 (0.0) δ(hc I C7, HC II C8) 1154 (0.3) 1156 (0.3) νcc 1147 (0.2) 1149 (0.2) δ(hc I C7, HC II C8)
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