Journal Information

Journal ID (publisher-id): chemical

Title: 대한화학회지

Translated Title (en): Journal of the Korean Chemical Society

ISSN (print): 1017-2548

ISSN (electronic): 2234-8530

Publisher: 대한화학회Korean Chemical Society

Article Information

Copyright statement: Copyright © 2018, Korean Chemical Society

Copyright: 2018

Date received: 28 April 2018

Date accepted: 10 July 2018

Publication date (print): 20 October 2018

Volume: 62

Issue: 5

Pages: 1-7

Publisher ID: jkcs-62-s344

DOI: 10.5012/jkcs.2018.62.5.1

DFT법에 의한 진동 운동 진동수 계산을 통한 다고리 방향족 탄화수소의 라디칼 분해 경로 동정

Translated Title (en): Identification of a Radical Decomposition Pathway(s) of Polycyclic Aromatic Hydrocarbon by the Vibrational Frequency Calculations with DFT Method

이 병대

Byung-Dae Lee

하 광아

Kwanga Ha

이 민주

Min-Joo Lee

[†] 위덕대학교 보건관리학과

[†] Department of Health, Uiduk University, Gyungju 38004, Korea.

[‡] 창원남고등학교

[‡] Changwon-Nam High School, Changwon 51508, Korea.

[§] 창원대학교 생물학화학융합학부

[§] Department of Biology and Chemistry, Changwon National University, Changwon 51140, Korea.

Author notes:

Correspondence to: [*] E-mail: mjlee@changwon.ac.kr

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TableS1.

Calculated vibrational frequencies (cm-1) and IR intensities (KM/mole) of phenanthrene

C2v vib. no. ν IR int.
A1 v1 3122 25
v2 3105 1
v3 3094 44
v4 3089 12
v5 3078 4
v6 1588 0.3
v7 1577 2
v8 1506 2
v9 1422 3
v10 1401 1
v11 1329 1
v12 1285 2
v13 1230 10
v14 1194 1
v15 1154 0.3
v16 1146 0.1
v17 1082 2
v18 1029 2
v19 820 0.03
v20 700 0.1
v21 542 0.2
v22 400 1
v23 242 0.4
v24 949 0
A2 v25 938 0
v26 913 0
v27 837 0
v28 770 0
v29 738 0
v30 579 0
v31 523 0
v32 386 0
v33 233 0
v34 91 0
B1 v35 949 0.0001
v36 924 3
v37 845 12
v38 796 56
v39 719 84
v40 701 1
v41 490 5
v42 421 8
v43 219 4
v44 96 1
B2 v45 3112 19
v46 3103 45
v47 3088 0.05
v48 3079 3
v49 3074 0.4
v50 1587 0.1
v51 1540 0.1
v52 1482 5
v53 1444 9
v54 1403 1
v55 1328 0.2
v56 1267 0.01
v57 1208 0.3
v58 1161 0.4
v59 1133 2
v60 1029 7
v61 986 3
v62 861 2
v63 707 2
v64 616 5
v65 493 1
v66 435 2
TableS2.

Calculated vibrational frequencies (cm-1) and IR intensities (KM/mole) of phenanthrenyl radicals.

Cs vib. no. 9-phenanthrenyl radical 1-phenanthrenyl radical 2-phenanthrenyl radical 3-phenanthrenyl radical 4-phenanthrenyl radical
ν IR int. ν IR int. ν IR int. ν IR int. ν IR int.
A' v1 3120 22 3123 21 3119 22 3117 16 3109 25
v2 3113 31 3112 10 3107 21 3105 29 3100 28
v3 3108 6 3109 19 3102 10 3098 17 3097 30
v4 3103 21 3104 18 3096 32 3096 21 3094 24
v5 3097 14 3094 16 3090 10 3096 8 3087 7
v6 3091 12 3090 13 3087 2 3090 7 3086 2
v7 3086 0.2 3084 4 3080 3 3081 3 3079 3
v8 3081 3 3080 0.3 3078 4 3078 3 3077 1
v9 3074 2 3079 6 3076 2 3071 8 3075 1
v10 1585 0.04 1585 0.2 1587 1 1585 2 1585 1
v11 1573 1 1579 1 1581 1 1583 1 1577 1
v12 1572 1 1571 3 1551 3 1547 3 1570 1
v13 1525 1 1520 0.2 1523 3 1525 2 1517 1
v14 1505 2 1486 7 1477 3 1494 6 1478 5
v15 1457 10 1452 2 1467 1 1452 2 1458 0.2
v16 1434 6 1434 7 1423 12 1420 10 1427 5
v17 1422 5 1410 3 1410 1 1411 3 1403 2
v18 1396 1 1381 1 1393 1 1390 1 1382 3
v19 1333 4 1360 5 1353 1 1362 3 1375 1
v20 1314 2 1326 1 1326 1 1324 1 1326 0.3
v21 1296 0.1 1298 1 1299 0.1 1299 4 1307 2
v22 1260 1 1279 2 1266 2 1273 1 1273 3
v23 1253 0.1 1245 4 1253 1 1239 0.03 1244 9
v24 1224 7 1209 2 1220 12 1212 9 1208 1
v25 1183 1 1195 3 1203 1 1203 2 1199 0.1
v26 1161 0.3 1171 0.3 1175 1 1182 1 1157 1
v27 1155 0.2 1158 1 1153 0.1 1156 0.4 1150 2
v28 1147 0.3 1144 1 1146 0.4 1145 0.1 1142 0.1
v29 1126 2 1134 2 1125 2 1123 2 1130 1
v30 1079 3 1069 2 1082 1 1077 2 1065 3
v31 1029 4 1028 3 1034 5 1037 8 1031 5
v32 1025 6 1026 4 1027 11 1027 6 1017 1
v33 983 2 974 3 977 1 974 3 981 3
v34 846 3 855 2 857 3 858 2 861 3
v35 814 1 811 0.04 807 1 806 71 811 1
v36 698 0.1 703 1 705 1 703 4 702 1
v37 697 3 697 1 694 0.1 694 0.3 700 0.4
v38 613 5 614 4 609 9 605 3 612 7
v39 538 0.3 538 1 537 0.04 542 2 540 0.1
v40 498 1 485 3 489 1 494 2 487 0.4
v41 434 2 434 2 434 2 436 1 438 1
v42 391 1 402 1 402 1 398 1 398 1
v43 237 1 237 1 243 0.2 243 0.2 215 1
A" v44 950 0.04 951 0.1 950 0.1 950 0.1 953 0
v45 945 0.03 943 0.1 941 0.01 940 0.1 941 0.02
v46 924 2 925 2 923 2 923 2 926 2
v47 916 0.2 914 0.002 903 0.02 908 1 920 1
v48 844 8 845 3 845 17 844 6 851 9
v49 832 0.1 838 3 829 21 815 0.0004 845 0.1
v50 804 31 799 49 783 24 802 0.4 795 56
v51 757 0.004 765 0.1 775 1 760 3 765 2
v52 732 64 731 28 730 72 742 14 738 9
v53 719 39 716 61 723 1 721 34 710 48
v54 701 4 679 1 681 4 678 4 678 25
v55 563 0.3 560 0.2 564 4 557 0.2 563 4
v56 511 0.1 532 1 517 0.2 527 3 537 1
v57 477 5 479 7 482 0.1 478 11 473 2
v58 419 4 429 0.2 413 12 412 6 429 2
v59 379 2 391 1 377 1 382 3 394 1
v60 232 0.1 229 0.001 242 1 231 0.0001 237 0.2
v61 219 2 213 5 216 3 224 2 214 4
v62 94 1 97 0.3 101 0.1 97 0.4 110 0.3
v63 90 0.0001 90 0.3 90 0.04 94 1 96 2
TableS3.

Calculated vibrational frequencies (cm-1) and IR intensities (KM/mole) of phenanthrenols.

Cs vib. no. phenanthren-9-ol phenanthren-1-ol phenanthren-2-ol phenanthren-3-ol phenanthren-4-ol
ν IR int. ν IR int. ν IR int. ν IR int. ν IR int.
A' v1 3687 53 3691 61 3681 63 3687 76 3674 43
v2 3129 7 3130 18 3125 18 3130 9 3191 5
v3 3123 26 3129 8 3114 12 3114 13 3109 25
v4 3111 13 3114 10 3107 8 3103 28 3104 37
v5 3103 4 3104 21 3101 23 3096 43 3096 37
v6 3100 39 3098 23 3093 36 3093 15 3090 0.3
v7 3089 14 3089 17 3087 6 3089 7 3087 19
v8 3085 2 3084 9 3078 4 3079 2 3078 3
v9 3076 10 3079 1 3074 4 3076 2 3075 1
v10 3060 20 3069 20 3064 22 3072 15 3062 18
v11 1594 61 1589 8 1590 63 1597 82 1594 2
v12 1584 41 1586 8 1589 41 1586 3 1586 6
v13 1578 8 1577 24 1578 53 1579 21 1574 13
v14 1542 6 1542 30 1546 5 1541 17 1537 26
v15 1506 6 1506 17 1513 16 1505 46 1509 5
v16 1486 19 1481 3 1484 4 1489 36 1483 2
v17 1442 11 1441 34 1449 70 1439 35 1445 6
v18 1425 11 1427 12 1418 5 1425 3 1422 12
v19 1412 14 1409 5 1403 6 1405 1 1407 1
v20 1408 10 1395 16 1393 12 1398 4 1393 30
v21 1329 6 1335 13 1339 20 1337 2 1329 9
v22 1325 2 1328 2 1328 3 1325 15 1319 13
v23 1294 40 1288 4 1293 7 1286 42 1290 13
v24 1273 0.4 1258 18 1270 0.1 1264 22 1269 20
v25 1235 1 1232 132 1251 34 1224 6 1233 34
v26 1224 6 1216 3 1223 13 1209 9 1209 62
v27 1194 134 1205 15 1201 4 1200 48 1201 1
v28 1177 7 1186 16 1169 3 1189 0.3 1171 30
v29 1161 2 1163 15 1156 102 1161 171 1164 9
v30 1152 7 1158 6 1153 91 1156 19 1155 2
v31 1137 21 1145 14 1139 118 1145 6 1150 2
v32 1095 9 1121 49 1131 10 1136 37 1120 16
v33 1047 80 1064 14 1082 7 1085 6 1082 14
v34 1032 8 1044 37 1028 7 1027 5 1039 5
v35 1026 36 1023 1 984 0.2 1007 6 985 42
v36 986 5 882 48 936 13 889 34 980 11
v37 865 2 860 1 853 5 861 2 832 2
v38 779 1 810 10 769 8 761 10 788 10
v39 704 1 702 6 717 1 706 0.3 708 1
v40 639 13 657 2 675 1 684 3 662 2
v41 615 3 583 1 569 15 624 8 551 2
v42 572 10 526 3 550 1 524 0 534 1
v43 495 0.1 517 2 492 3 478 8 509 4
v44 420 2 457 2 469 14 452 3 488 4
v45 400 2 417 3 394 4 389 0.2 393 0.3
v46 300 7 317 4 329 1 357 4 336 4
v47 241 1 218 3 204 1 194 2 245 2
A" v48 954 0.1 952 0.1 946 0.03 948 0.002 955 0.2
v49 939 0.01 944 0.02 935 0.3 934 0.003 944 0.2
v50 928 1 921 2 923 1 920 2 928 1
v51 910 1 906 0.04 912 0.4 896 3 913 0.2
v52 841 2 839 7 838 12 842 0.1 847 7
v53 826 2 817 0.1 811 52 832 28 829 10
v54 798 39 799 39 796 8 798 61 795 56
v55 752 26 770 11 781 12 764 2 762 4
v56 741 19 733 58 742 23 751 3 742 2
v57 719 29 722 36 726 26 725 36 722 50
v58 712 32 688 2 682 7 685 7 688 27
v59 592 2 594 1 605 3 589 9 606 2
v60 551 1 569 0 520 1 545 3 559 0.04
v61 491 7 483 5 509 0.2 494 4 494 7
v62 431 3 475 0.1 429 15 420 2 467 0.1
v63 412 0.1 399 2 385 3 407 2 399 4
v64 309 28 304 71 333 44 290 1 299 36
v65 275 61 250 25 301 54 254 96 263 42
v66 227 5 229 1 219 2 228 7 217 9
v67 147 2 184 3 180 0.002 168 0.1 186 1
v68 96 1 95 2 97 0.1 95 2 91 2
v69 87 0.2 71 0.02 73 1 74 0.0001 55 0.1
TableS4.

Calculated vibrational frequencies (cm-1) and IR intensities (KM/mole) of hydroxylphenanthrene radicals

C1 vib. no. 9-OH-phenanthrene radical 1-OH-phenanthrene radical 2-OH-phenanthrene radical 3-OH-phenanthrene radical 4-OH-phenanthrene radical
ν IR int. ν IR int. ν IR int. ν IR int. ν IR int.
A v1 37 1 47 1 49 0.4 56 1 72 2
v2 83 0.4 88 1 88 0.1 86 0.2 96 0.1
v3 110 0.1 109 0.3 124 1 109 1 128 0.1
v4 175 1 195 1 188 2 186 0.4 185 1
v5 236 1 218 2 220 2 227 2 212 2
v6 247 1 226 0.2 250 0 233 2 239 0.2
v7 294 10 289 7 299 9 317 22 287 36
v8 326 65 327 56 343 51 350 41 327 26
v9 374 2 377 1 360 6 367 4 380 4
v10 393 1 410 6 395 3 394 2 403 2
v11 415 6 414 4 420 2 408 5 415 4
v12 424 2 445 0.3 454 2 443 11 458 8
v13 465 1 472 4 477 5 458 1 479 2
v14 491 2 504 5 483 3 487 1 491 0.4
v15 528 2 511 2 500 1 511 3 521 2
v16 543 3 523 1 532 1 526 1 537 0.1
v17 573 5 553 1 549 14 574 2 543 7
v18 613 4 598 1 600 3 601 5 604 1
v19 677 8 649 2 650 4 660 11 649 16
v20 689 0.2 675 27 682 0.4 686 3 678 26
v21 699 29 694 2 696 4 698 1 695 1
v22 708 14 708 9 713 2 714 6 709 8
v23 733 40 731 50 729 52 733 35 731 14
v24 750 37 756 4 753 9 750 5 758 5
v25 757 24 786 3 768 4 775 4 777 12
v26 793 27 795 62 790 8 795 24 807 11
v27 824 35 811 2 811 73 808 49 814 55
v28 831 19 837 68 835 83 834 103 822 44
v29 847 17 840 35 836 16 840 4 842 4
v30 859 16 857 1 852 38 846 38 853 50
v31 910 1 920 1 883 3 894 7 923 2
v32 926 1 931 1 915 2 916 3 933 2
v33 940 0.02 934 4 935 0.1 923 0.4 939 1
v34 950 0.02 935 6 942 1 946 0.01 946 2
v35 981 2 948 4 946 0.1 949 1 951 1
v36 1019 2 995 4 981 1 978 4 988 2
v37 1029 6 1024 10 1024 5 1027 6 1022 7
v38 1048 0.2 1042 2 1046 4 1046 5 1043 3
v39 1081 2 1100 1 1091 0.4 1099 4 1100 1
v40 1123 2 1142 2 1138 1 1135 1 1138 1
v41 1152 0.3 1150 1 1143 2 1146 0.3 1150 1
v42 1160 0.4 1154 1 1153 1 1154 0.2 1155 1
v43 1164 11 1172 15 1168 12 1173 23 1165 6
v44 1177 20 1183 18 1172 17 1186 0.4 1176 29
v45 1188 9 1197 9 1197 1 1207 4 1202 3
v46 1228 6 1214 5 1228 7 1229 6 1205 3
v47 1256 1 1253 0.3 1259 1 1249 0.3 1256 1
v48 1268 0.3 1262 2 1291 3 1270 1 1272 0.2
v49 1295 3 1287 0.4 1306 4 1301 4 1309 1
v50 1307 1 1328 0.2 1323 1 1314 0.4 1335 2
v51 1334 1 1343 49 1336 81 1337 62 1343 36
v52 1345 52 1355 3 1353 4 1345 15 1360 2
v53 1391 0.4 1380 3 1393 1 1395 4 1372 3
v54 1411 2 1407 6 1404 5 1405 1 1402 4
v55 1437 12 1414 2 1415 12 1419 3 1417 0.4
v56 1451 15 1450 1 1429 0.1 1457 4 1441 3
v57 1477 2 1483 5 1490 3 1479 5 1487 7
v58 1507 2 1515 2 1506 0.2 1500 4 1511 0.2
v59 1543 1 1528 0.2 1563 0.2 1533 5 1518 1
v60 1548 6 1549 7 1569 2 1575 3 1571 3
v61 1575 1 1584 1 1579 1 1589 2 1580 0.4
v62 2947 21 2933 20 2911 25 2912 24 2938 15
v63 3082 1 3078 14 3077 0.3 3069 9 3076 3
v64 3084 1 3080 1 3081 6 3078 9 3078 10
v65 3089 9 3084 2 3087 9 3080 2 3079 2
v66 3091 1 3090 13 3088 4 3091 6 3090 12
v67 3094 24 3101 18 3091 11 3097 28 3095 19
v68 3012 30 3103 42 3096 34 3100 23 3099 31
v69 3107 3 3105 1 3106 13 3104 18 3106 35
v70 3112 26 3114 11 3110 20 3110 11 3107 16
v71 3121 25 3130 18 3125 21 3120 17 3132 4
v72 3643 12 3643 13 3640 10 3639 10 3649 15