Table 1B. Interpretation of Raman Spectrum of Ampicillin Anhydrous Form I

Table 1b. Interpretation of Raman spectrum of ampicillin anhydrous form I.

Table reports experimental frequencies (νexp, cm-1), calculated frequencies (νcalc, cm-1), scaled frequencies (νscaled = 0.9493*νcalc + 10.72; scaling straightline), fractional experimental Raman Activities (ARexp), fractional theoretical Raman Activities (ARcalc), PED% (sxx-PED%, where sxx is the xxth internal coordinate) and mode Interpretation (ν=stretching, b = bending, t = torsion, out = out-of-plane). Coalescence of several theoretical frequencies into a scaled frequency is the result of the PED fitting procedure.

nexp / ARexp / nscaled / ARcalc / ncalc / PED / Interpretation /
3334 / 2.6 / 3377 / 17.2 / 3546 / s1-99 / n(NH)
3300 / 47.9 / 3465 / s2-99 / n(NH)
3170 / 0.7 / 3176 / 65.6 / 3335 / s3-99 / n(NH)
3062 / 25.0 / 3058 / 100.0 / 3210 / s4-95 / n(CH)
3050 / 5.9 / 3049 / 20.4 / 3200 / s5-94 / n(CH)
3033 / 3.4 / 3039 / 28.5 / 3190 / s6-88 / n(CH)
3024 / 15.4 / 3174 / s7-88 / n(CH)
3018 / 11.7 / 3168 / s8-93 / n(CH)
2988 / 11.1 / 2987 / 34.8 / 3136 / s11-99 / n(CH)
2998 / 14.0 / 3147 / s10-92 / n(CH)
3013 / 34.9 / 3162 / s9-99 / n(CH)
2977 / 8.9 / 2969 / 27.9 / 3116 / s12-98 / n(CH)
2955 / 6.7 / 2961 / 46.1 / 3108 / s14-88 / n(CH)
3107 / s15-94 / n(CH)
2965 / 16.9 / 3112 / s13-100 / n(CH)
2942 / 25.6 / 2943 / 20.3 / 3089 / s16-94 / n(CH)
2904 / 4.1 / 2892 / 73.5 / 3035 / s17-88 / n(CH)
2872 / 2.3 / 2878 / 33.7 / 3021 / s18-95 / n(CH)
1766 / 0.9 / not explained
1694 / 15.5 / 1736 / 14.5 / 1818 / s20-81 / n(OC)
1642 / 1.7 / 1630 / 3.9 / 1706 / s22-80 / n(CC)
1663 / 1.2 / 1740 / s21-79 / n(NC)
1604 / 8.8 / not explained
1587 / 4.5 / 1571 / 15.5 / 1644 / s50-54 s81-13 / n(CC)+b(HCC)
1555 / 4.1 / 1628 / s24-50 / n(CC)
1625 / s25-12 s100-68 / t(HCNH)+b(HNH)
1505 / 1.7 / 1537 / 3.7 / 1608 / s26-87 / b(HNH)
1458 / 3.6 / 1451 / 0.1 / 1517 / s28-13 s57-53 / n(CC)+b(HCC)
1481 / 45.8 / 1549 / s27-36 s39-34 / b(HNC)+n(NC)
1438 / 3.2 / 1414 / 2.5 / 1478 / s30-81 / b(HCH)
1477 / s31-25 s58-35 / n(CC)+b(HCC)
1422 / 0.5 / 1487 / s29-61 s56-15 / b(HCH)+t(HCCS)
1397 / 10.2 / 1400 / 1.7 / 1463 / s32-86 / b(HCH)
1389 / 0.7 / 1452 / s33-83 / b(HCH)
1365 / 1.4 / 1349 / 0.5 / 1410 / s34-81 / out(CHHH)
1328 / 0.4 / 1387 / s35-71 / b(HCC)
1316 / 6.9 / 1317 / 2.4 / 1375 / s36-39 s51-10 / b(HCC)
1311 / 4.2 / 1370 / s37-45 / n(NC)
1294 / 10.6 / 1352 / s27-16 s39-13 / b(HNC)+n(NC)
1299 / 1.2 / 1357 / s38-42 s51-11 / n(CC)+b(HCC)
1276 / 2.2 / 1333 / s119-35 / n(OC)
1281 / 0.6 / 1338 / s119-25 / n(OC)
1235 / 11.2 / 1240 / 5.0 / 1295 / s28-19 s43-35 / n(CC)+b(HNC)
1249 / 3.1 / 1304 / s40-11 s54-15 s74-13 / t(HCCO)+b(HCC)+n(NC)
1214 / 3.9 / 1267 / s44-52 / b(HCS)
1186 / 24.0 / 1187 / 22.5 / 1239 / s39-10 s47-37 / n(NC)+b(HNC)
1195 / 19.9 / 1248 / s70-17 / b(HCC)
1210 / 1.8 / 1264 / s45-56 / b(HNH)
1157 / 7.4 / 1153 / 5.7 / 1203 / s28-13 s50-11 s81-12 / n(CC)+b(HCC)
1149 / 3.2 / 1199 / s81-39 / b(HCC)
1166 / 0.7 / 1217 / s48-52 s85-16 / b(HCC)+n(CC)
1136 / 1.8 / 1131 / 1.1 / 1180 / s36-13 s51-53 / b(HCC)
1121 / 1.8 / 1118 / 1.5 / 1166 / s46-11 s53-26 / n(CC)+b(HCC)
1123 / 6.1 / 1172 / s52-57 / b(HCN)
1114 / 6.0 / 1163 / s54-29 s74-22 / b(HCC)+n(NC)
1080 / 0.5 / 1082 / 4.3 / 1128 / s55-15 s59-32 / b(HCC)+n(NC)
1075 / 5.4 / 1121 / s29-11 s56-42 / b(HCH)+t(HCCS)
1063 / 0.8 / 1108 / s31-20 s58-17 / n(CC)+b(HCC)
1067 / 2.9 / 1112 / s55-10 s59-14 / b(HCC)+n(NC)
1029 / 20.6 / 1036 / 0.8 / 1080 / s60-62 / b(HNC)
1059 / 11.7 / 1104
1005 / 100.0 / 1005 / 9.9 / 1047 / s57-13 s61-46 / b(HCC)+n(CC)
963 / 12.1 / 969 / 8.2 / 1009 / s61-18 s63-36 s64-18 / n(CC)+b(CCC)+t(HCCH)
975 / 2.8 / 1016 / s63-10 s64-58 / b(CCC)+t(HCCH)
979 / 0.2 / 1020 / s62-71 / b(HCC)
948 / 6.4 / 950 / 7.6 / 989 / s65-25 s89-22 / b(CNC)+n(CC)
988 / s66-83 / t(HCCC)
928 / 1.4 / 931 / 1.1 / 969 / s67-40 / n(CC)
913 / 1.7 / 917 / 2.7 / 955 / s68-29 s88-13 / n(NC)+t(HCCC)
906 / 2.7 / 943 / s85-34 / n(CC)
911 / 0.1 / 948 / s46-13 s69-46 / n(CC)+b(HCC)
897 / 1.0 / 892 / 1.0 / 929 / s68-15 s88-45 s112-12 / n(NC)+t(HCCC)
875 / 3.2 / 868 / 0.9 / 903 / s99-16 / n(CC)
880 / 0.4 / 916 / s72-43 / n(CC)
849 / 8.8 / 855 / 4.2 / 889 / s75-12 s96-12 / n(CC)+b(CCS)
832 / 28.4 / 828 / 3.2 / 861 / s75-25 s93-19 s113-10 / n(CC)+out(OCOC)+b(CCC)
803 / 2.6 / 788 / 2.3 / 819
817 / 0.1 / 849 / s76-81 / t(HCCC)
781 / 28.0 / 781 / 0.5 / 812 / s94-15 / b(CNC)
754 / 9.3 / 747 / 1.4 / 776 / s90-63 / t(HNCC)
765 / 2.0 / 795 / s79-25 s87-11 / b(NCO)+t(CNCO)
731 / 3.0 / 723 / 1.0 / 750 / s78-43 s82-11 s93-14 / b(OCO)+n(CC)+out(OCOC)
737 / 0.4 / 765 / s23-39 / t(CCCC)
696 / 12.0 / 710 / 2.0 / 737 / s83-34 / b(CCO)
672 / 5.3 / 674 / 2.4 / 699 / s78-15 s95-17 / b(OCO)+n(SC)
638 / 12.2 / 643 / 1.4 / 666 / s86-30 s116-11 / b(CCC)+t(HNCC)
616 / 8.6 / 628 / 2.4 / 650 / s75-11 s87-11 s95-18 / n(CC)+t(CNCO)+n(SC)
590 / 11.8 / 605 / 1.3 / 626 / s77-80 / b(CCC)
570 / 0.6 / 590 / s89-10 s94-25 / n(CC)+b(CNC)
523 / 11.6 / 532 / 6.1 / 549 / s82-33 / n(CC)
548 / 0.0 / 566 / s23-13 / t(CCCC)
499 / 3.2 / 504 / 1.1 / 520
490 / 1.2 / 505 / s92-16 / n(SC)
483 / 7.3 / 476 / 2.2 / 490 / s53-11 s73-11 s87-10 / b(HCC)+b(CCN)+t(CNCO)
465 / 2.0 / 459 / 2.0 / 473 / s95-14 / n(SC)
424 / 4.7 / 419 / 0.2 / 430 / s96-35 / b(CCS)
390 / 3.6 / 390 / 0.8 / 399 / s98-45 / b(CCO)
377 / 3.5 / 382 / 0.6 / 391 / s91-44 s99-11 / b(CCC)+n(CC)
353 / 3.2 / 352 / 0.4 / 360 / s25-21 s49-28 s101-13 / t(HCNH)+t(HCCC)
341 / 3.1 / 349 / 1.2 / 356 / s92-12 s101-27 / n(SC)+t(HCCC)
318 / 5.6 / 318 / 0.5 / 324 / s103-67 / b(CCC)
327 / 1.5 / 334 / s100-10 s102-35 / b(HNH)+b(CCN)
316 / 5.7 / 312 / 0.7 / 318 / s101-10 s104-31 / t(HCCC)+b(CCO)
294 / 4.5 / 291 / 0.3 / 296 / s105-43 / t(HCCC)
272 / 2.1 / 278 / 0.5 / 281 / s105-15 s114-11 / t(HCCC)+t(CNCO)
260 / 1.2 / 266 / 0.6 / 269 / s99-11 s107-26 s108-16 / n(CC)+b(CCS)+t(HCCC)
244 / 2.0 / 246 / 0.2 / 248 / s108-60 / t(HCCC)
240 / 0.2 / 241 / s109-25 / b(CCC)
231 / 1.7 / 225 / 0.8 / 225 / s110-36 / b(CCC)
212 / 5.3 / 167 / 0.7 / 165 / s80-10 s112-14 s113-15 / b(CCN)+t(HCCC)+b(CCC)
206 / 5.2 / 184 / 0.9 / 182 / s111-46 / b(CCS)
159 / 1.3 / 157 / s113-41 / b(CCC)