Table2:. Calculated and observed Raman wavenumbers and relative intensities.
Cal.* |
Intensity |
FT-Raman |
Powder 514.5 |
LB-SERRS |
LB SERS |
Assignment |
||||
cm-1 |
Å4/a.m.u. |
cm-1 |
FWHM |
cm-1 |
FWHM |
cm-1 |
FWHM |
cm-1 |
FWHM |
|
519 |
63 |
519 (7) |
10 |
520 (9) |
5 |
522 (6) |
15 |
Ring def. |
||
1066 |
118 |
1054 (4) |
8 |
C-H bend |
||||||
1073 |
471 |
1081 (3) |
1076 (1) |
12 |
1076 (5) |
26 |
C-H bend |
|||
1088 |
78 |
12 |
C-H bend |
|||||||
1133 |
196 |
1109 (7) |
11 |
1109 (16) |
5 |
1097 (1) |
15 |
1107 (10) |
11 |
C-H bend |
1159 |
105 |
1160 (4) |
12 |
Ring Str. |
||||||
1263 |
1617 |
1246 (8) |
16 |
1246 (10) |
14 |
1240 (7) |
14 |
1245 (11) |
12 |
C-H bend |
1272 |
213 |
1275 (7) |
12 |
1275 (8) |
9 |
1274 (6) |
16 |
1275 (7) |
8 |
C-H bend |
1318 |
336 |
|||||||||
1335 |
605 |
1315 (25) |
13 |
1314 (3) |
7 |
1311 (22) |
21 |
1314 (41) |
13 |
Ring Str. |
1340 |
4186 |
1380 (23) |
C-H bend |
|||||||
1347 |
1781 |
1396 (100) |
14 |
1397 (100) |
8 |
1393 (100) |
16 |
1396 (100) |
Ring Str. |
|
1367 |
96 |
17 |
Ring Str. |
|||||||
1481 |
39 |
1472 (2) |
1467 (3) |
7 |
Ring Str. |
|||||
1506 |
39 |
1506 (5) |
16 |
Ring Str. |
||||||
1547 |
2134 |
1538 (12) |
9 |
1539 (12) |
6 |
1536 (10) |
7 |
1537 (14) |
12 |
Ring Str. |
1581 |
1295 |
1555 (5) |
7 |
1553 (4) |
5 |
1550 (5) |
11 |
1555 (5) |
9 |
Ring Str. |
1598 |
5118 |
1579 (18) |
12 |
1580 (14) |
6 |
1574 (8) |
13 |
1575 (25) |
14 |
C=C str. |
1618 |
309 |
1621 (48) |
13 |
1622 (36) |
6 |
1619 (36) |
20 |
1620 (32) |
10 |
C=C str. |
1676 |
109 |
1661 (6) |
13 |
1668 (3) |
7 |
C=O str |
||||
1717 |
358 |
1695 (13) |
10 |
1697 (8) |
8 |
1698 (2) |
13 |
1699 (9) |
12 |
C=O str. |
* Scaling factor of 0.9 employed