ATRa B3LYP/6-311++G**a B3LYP/6-311++G**a B3LYP/6-311++G**a B3LYP/6-311++G**a
S(-) Form S(-) Form R(+) Form R(+) Form
SQMd Assignmentsa SQMd Assignmentsa
3461vw 3505 νN3-H30 3476 νN3-H30
3257w 3080 νC20-H47 3079 νC20-H47
3110w 3076 νC16-H44 3075 νC16-H44
3083w 3071 νC21-H48 3072 νC21-H48
3025w 3032 νC18-H45 3039 νC18-H45
3002 νC19-H46 3002 νC19-H46
2979m 2977 νaCH3(C9) 2976 νaCH3(C9)
2976 νaCH3(C14) 2976 νaCH3(C15)
2972 νsCH3(C9) 2972 νaCH3(C14)
2964 νaCH3(C14) 2963 νaCH3(C14)
2962 νaCH3(C9) 2961 νaCH3(C9)
2962 νaCH3(C9) 2961 νaCH3(C15)
2957 νaCH2(C5) 2949 νaCH2(C6)
2944 νaCH2(C11) 2926 νaCH2(C10)
2942 νaCH2(C8) 2920 νaCH2(C5)
2936m 2937 νaCH2(C10) 2913 νC7-H27
2925sh 2922 νaCH2(C6) 2911 νaCH2(C8)
2905 νsCH3(C14) 2904 νsCH3(C14)
2904 νsCH3(C9) 2903 νsCH2(C6)
2902 νsCH3(C15) 2900 νsCH3(C15)
2870w 2899 νC7-H27 2899 νsCH3(C9)
2894 νsCH2(C6) 2898 νaCH2(C11)
2805w 2884 νsCH2(C5) 2869 νsCH2(C11)
2790sh 2795 νsCH2(C8) 2866 νsCH2(C5)
2751sh 2785 νsCH2(C10) 2772 νsCH2(C10)
2728sh 2782 νsCH2(C11) 2755 νsCH2(C8)
1611m 1590 νC20-C22,νC13-C18 1590 νC20-C22,νC13-C18
1586s 1567 νC12-C16,νC18-C21 1568 νC12-C16,νN4-C19
1573vs 1553 νC16-C19 1553 νC16-C19
1545s 1512 βN3-H30,νN3-C12 1511 βN3-H30,νN3-C12
1489m 1465 βN3-H30,νC21-C22 1466 βN3-H30,νC21-C22
1466sh 1455 δCH2(C11), δCH2(C10) 1460 δCH2(C10),δCH2(C8)
1459sh 1447 δaCH3(C14) 1450 δCH2(C11)
1452s 1441 δCH2(C8) 1445 δCH2(C6)
1443sh 1440 δaCH3(C9) δCH2(C5) 1437 δaCH3(C14)
1439sh 1437 δaCH3(C14) δaCH3(C14) 1436 δaCH3(C9)
1435 δaCH3(C9) 1432 δaCH3(C15)
1432 δaCH3(C15) 1431 δaCH3(C9)
1430sh 1430 βC19-H46 1430 βC19-H46
1425m 1428 δCH2(C10) 1425 δaCH3(C15)
1424 δaCH3(C14),δaCH3(C15) 1422 δCH2(C8)
1422 δCH2(C11) 1421 δCH2(C10),δaCH3(C14)
1418sh 1418 δCH2(C6), δCH2(C5) 1420 δCH2(C5)
1391sh 1405 νC12-C13 1408 wagCH2(C8)
1392 wagCH2(C8),ρCH2(C5) 1403 βC16-H44,νC12-C13
1386 wagCH2(C10) 1377 ρCH2(C5)
1378m 1383 wagCH2(C11) 1371 wagCH2(C11)
1378 wagCH2(C10) ρCH2(C5) 1364 wagCH2(C10)
1378m 1363 νC17-C20 1363 νC17-C20
1362sh 1352 δsCH3(C9) 1349 δsCH3(C9)
1347 δsCH3(C14) 1347 δsCH3(C15)
1342sh 1344 δsCH3(C15) 1343 δsCH3(C14)
1339 ρ’C7-H27,C13-C17 1342 δsCH3(C14) δsCH3(C15)
1337sh 1333 ρC7-H27,wagCH2(C6) 1326 ρ’C7-H27
1326 ρ’C7-H27 1322 ρC7-H27
1307 νC13-C17 1312 ρCH2(C11)
1332m 1303 ρCH2(C8) 1310 νC13-C17
1302 ρCH2(C11) 1304 ρCH2(C8), ρCH2(C10)
1294sh 1293 ρCH2(C10) 1282 ρCH2(C6)
1282w 1284 wagCH2(C5) 1271 wagCH2(C5)
1258m 1262 νN4-C19 1264 wagCH2(C6)
1246sh 1250 ρCH2(C8) 1257 νN4-C19
1219w 1235 βC18-H45 1235 βC18-H45
1197w 1209 ρCH2(C6) 1198 ρCH2(C6),wagCH2(C5)
1179vw 1186 νN4-C17 1178 νN2-C8,νN2-C11
1165m 1173 νN2-C8 1177 νN4-C17
1154m 1162 βC21-H48 1161 βC21-H48,νC18-C21
1145 νN3-C7 1150 βC21-H48,νN2-C10
1133m 1130 νN2-C10 1124 νC7-C5,νN3-C7
1107 βR1(A2),βC16-H44 1117 βR1(A2)
1099 ρCH3(C9) 1097 ρ’CH3(C9)
1080 ρCH3(C9) 1080 ρCH3(C15),ρCH3(C14)
1083m 1059 ρCH3(C15) 1067 ρCH3(C15), νC7-C9
1067sh 1057 νC7-C9 1064 ρCH3(C14),ρCH3(C15)
1056sh 1052 βC20-H47 1053 νC21-C22,βC20-H47
1046 ρCH3(C14) 1043 ρ’CH3(C14)νC10-C14,νN2-C8
1036w 1041 νC6-C8,νN2-C8 1038 ρ’CH3(C15)
1022w 1031 νC16-C19 1033 νN2-C10
986w 999 νC6-C8 1014 νC6-C8
982sh 971 νC5-C6 997 νC5-C6,νC7-C9
968 γC20-H47 968 γC20-H47
956w 964 νC10-C14 967 νC11-C15
942 ρ’CH3(C9) 959 τwCH2(C8), τwCH2(C6)
936sh 935 γN3-H30 937 γN3-H30
932w 897 νC11-C15 929 ρCH3(C9)
905w 893 γC21-H48 899 νC11-C15, ρ’CH3(C14)
884sh 887 βR1(A2) 894 γC21-H48
877m 881 τwCH2(C5) 888 βR1(A2)
853m 858 βR1(A1) 858 βR1(A1), βR2(A1)
842sh 836 βR1(A1) 838 ρ’CH3(C9)
823w 814 γC18-H45 815 γC18-H45
799m 797 γC19-H46 798 γC19-H46
771w 775 νC7-C5,τwCH2(C8) 785 τwCH2(C8)
762sh 766 τwCH2(C5) τwCH2(C10) 765 τwCH2(C10)
749 τR1(A1) 751 τR1(A1)
747 τwCH2(C11) ρ’CH3(C15) 746 νC13-C17
745 νC13-C17 739 νN2-C11
717w 733 τwCH2(C10) 720 τwCH2(C11)
674vw 680 τwCH2(C6) 678 τwCH2(C6),τwCH2(C5)
648w 656 βR3(A2),βR2(A2) 657 βR3(A2),βR2(A2)
638 τR1(A2) 637 τR1(A2)
622w 620 τR2(A1), τR1(A2) 621 τR2(A1)
599w 608 δC5C7N3,δC5C7C9 δC7C5C6 595 βR3(A1),νC22-Cl1
549w 593 βR3(A1), νC22-Cl1 545 δC14C10N2,βR3(A2)
528 βR2(A1) 528 δC6C8N2
505 βC12-N3 514 δC9C7N3
500m 499 τR3(A1),γC22-Cl1 501 τR3(A1),γC22-Cl1
489sh 476 δC6C8N2 494 βC12-N3
461sh 468 δC14C10N2 451 δC9C7N3,δC15C11N2
439 δC15C11N2 429 τR2(A2)
426 τR2(A2),ButtC17-C13 424 δC5C7C9
422w 416 τR2(A2), δC5C7C9 413 δC5C7N3
402w 378 δC9C7N3 400 γC16-H44
347 δC8C6C5 363 δC8N2C11
361vw 327 δC9C7N3, δC8N2C10 352 γC16-H44
306 δC11N2C10 δC8N2C11 335 δC14C10N2
312sh 286 δC14C10N2 301 γC16-H44,δC6C8N2
277sh 276 τR2(A2), γC22-Cl1 272 ButtC17-C13
252 γC16-H44 250 τR3(A1)
246 τR2(A1) 240 τwCH3(C14)
248sh 241 βC22-Cl1 237 τR2(A1), τR3(A1)
232 τwCH3(C9), δC8C6C5 226 τwCH3(C9)
234sh 220 τwCH3(C9) 221 δC8C6C5
210sh 209 τwCH3(C9) 208 τwCH3(C9), βC22-Cl1 δC12N3C7
210sh 199 τwCH3(C14) τwCH3(C15) 198 τwCH3(C15)
193vs 196 τwCH3(C14) τwCH3(C15) 173 δC7C5C6, δC8N2C10
176 δC7C5C6 146 τN2-C8
129 τC5-C7 137 τC5-C7,τC8-C6
112 τC8-C6 120 τR2(A2),τR2(A1)
108 δC12N3C7,βC12-N3 111 τC10-N2
92 τN3-C12,τC10-N2 89 τN3-C12, R3(A2)
82 τC11-N2 88 τC5-C7, δC8C6C5
70 τC10-N2, τR3(A2) 65 τR3(A2)
54 τN2-C8 46 τN3-C12,τC8-C6
35 τN2-C8,τN2-C8 45 τC11-N2,τC10-N2
25 τC6-C5 22 τC7-N3
15 τC7-N3 19 τC6-C5,τC11-N2
6 τN3-C12,τC7-N3 14 τN3-C12