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. 2020 Dec 2;8:588289. doi: 10.3389/fchem.2020.588289

Table 4.

Tentative relationships between observed Chl-a Qy vibrational modes (Reimers et al., 2013) from fluorescence excitation (Avarmaa and Rebane, 1985) in wet (Reimers et al., 2014) ether at 4.2 K and observed S0 modes from FLN in 1-propanol or TEA at 4.5 K, see Tables 1, 2.

1Qy FE wet ether 1Qy calc. 1Qy assignment in terms of S0 modes S0 calc. S0 ΔFLN TEA S0 ΔFLN 1-propanol
νi λi νi λi νi λi νi λi νi λi
– - 22 0.3 - -
64 16 42% 64, 28% 41, 19% 54 41, 64 12
110 1 96,99 7 100% 93, 89% 99 93,99 7 99 2 92b 4b
190 1 155 5 98% 154 154 5 170–210 1 194 3
263 2 241,263 3 96% 244, 95% 267 244,267 3 263 4 267 9
344 3 343 4 98% 345 345 2 349 6 353 11
370–390 3 375,385 4 95% 388, 82% 391 388,391 3 370–390 5 370–390 7
435–470 1 464 2 75% 470 470 2 430–450 1 430–450 5
494 2 81% 501 501 3
515 0.3 505 3 75% 513 513 1 520 4 519 7
563 3 589 2 99% 593 593 2 570 2 573 7
739 11 731,735 20 60% 737, 51% 749, 35% 739 737,739 16 742 12 745 36
788 3 837 4 87% 839 839 2 798 3 798 9
925 3 917 7 39% 895, 24% 897 895,897 15 915 13 914 25
966 23 977,979 36 87% 977, 45% 986 977 40 986 25 985 31
1,034 6 1,046 7 1,043 25c
1,070 8 1,084, 1,092 8 91% 1093 1,093 1 1,071 5 1,064 18c
1,107 4 1,110 2 50% 1,110, 17% 1,102, 18% 1,122 1,102, 1,122 3 1,109 5 1,107 13c
1,132 5 1,131 15 70% 1,131, 18% 1,149 1,131 10 1,117 5 1,120 18
1,149a 12 1,144 18 1,146 42
1,165 8 1,159 14 37% 1167 1,167 12 1,183 18 1,183 55
1,196 5 1,193 9 38% 1,184, 5% 1,192 1,192 5 1,209 17
1,212 5 33% 1,221, 60% 1,211 1,211 26 1,236 9
1,228 15 1,224 47 23% 1,211, 60% 1,221 1,221 35 1,223 17 1,224 69
1,253 18 1,260 15 89% 1262 1,262 11 1,263 8 1,261 10
1,286 16 1,285, 1,287, 1,288 13 86% 1,283, 82% 1,286, 60% 1,287 1,286, 1,287, 1,288 9 1,288 7 1,288 18
1,306 6 26% 1,288, 16% 1,312, 17% 1348 1,288a 3
1,323 10 46% 1324, 20% 1338, 11% 1331 1,324 17 1,306 4 1,306 24
1,329 12 31% 1,321, 27% 11,348, 15% 1,338 1,321a 37 1,329 23 1,324 39
1,332 18 1,332 17 56% 1,331, 16% 1,321, 11% 1,338 1,331 0
1,338a 4 1,354 4 1,352 12
1,369 10 1,364 4 44% 1,366, 12% 1,380, 13% 1,388 1,366 2 1,374 2 1,374 10
1,393 7 1,392 7 22% 1,396, 17% 1,380, 14% 1,384 1,396 5 1,390 6 1,388 12
1,415 6 1,423 10 31% 1,458, 18% 1,441
1,424 5 48% 1,422, 25% 1,441 1,422 5
1,441 5 1,435 15 1,436 23
1,459 0 57% 1,465 1,458 5 1,467 1 1,488 6
1,446 8 1,466 3 45% 1,470, 13% 1,522 1,470 0
1,510d 18 1,501 15 55% 1,481,1,486 1,481, 1,486 24 1,519 5 1,517 18
1,530 9 1,530 66 46% 1,538, 24% 1,590 1,538 26 1,537 22 1,531 18
1,587 11 1,570 42 24% 1,562, 17% 1,568 1,568 11 1,552 15 1,552 17
1,595 29 54% 1,617, 19% 1,590 1,617 8 1,686 6 1,654 10
1,665 4 1,608 3 45% 1,590, 24% 1,617 1,590 11 1,610 4 1,596 2
188 415 Total, listed modes 355 301 500
262 567 Total, all modes 492 370 650

These are obtained by assigning the observed lines to modes calculated for methyl Chl-a using CAM-B3LYP and the calculated Duschinsky matrix elements to map the calculated modes of Qy onto those of S0.

a

No clear assignment, distributed over many Qy modes.

b

It is unclear as to whether all or part of this emission should be attributed to intramolecular vibrations, as reported in this table and elsewhere, or else to intermolecular phonons; modes of lower frequency are not easily identifiable in spectra.

c

No plausible assignment.

d

Broad band, originally listed at 1,493 cm-1 but the peak in this region is at 1,510 cm−1.