Table 2 Experimental and computed wavelengths, MO contributions (≥ %10), and oscillator strength (f) involved in each transition for MTBH4, MTBH6, and MTBH0. Phrase sh stands for shoulder.

From: Study of interaction of metal ions with methylthymol blue by chemometrics and quantum chemical calculations

 

Exp

Com

λ (nm, ev)

Λ (nm, ev)

Main transitions

f

MTBH4

440 (2.82)

451 (2.74)

Ho − 2 → Lu (77%), Ho − 3 → Lu (10%)

0.43

355 (3.49, sh)

382 (3.25)

Ho − 7 → Lu (51%), Ho − 12 → Lu (18)

0.13

364 (3.40)

Ho − 11 → Lu (41%), Ho − 12 → Lu (14%), Ho − 13 → Lu (22%)

0.11

339 (3.66)

Ho − 15 → Lu (59%),

0.09

277 (4.48)

284 (4.37)

Ho → Lu + 2 (71%), Ho − 23 → Lu (11%)

0.13

MTBH6

440 (2.82)

443 (2.80)

Ho → Lu (89%)

0.47

400 (3.10)

Ho − 2 → Lu (81%)

0.05

355 (3.49, sh)

363 (3.41)

Ho − 7 → Lu (84%)

0.05

346 (3.58)

Ho − 8 → L (34%), Ho − 9 → Lu (16%), Ho − 11 → Lu (38%)

0.05

343 (3.61)

Ho − 8 → Lu (13%), Ho − 9 → Lu (69%)

0.05

277 (4.48)

286 (4.33)

Ho → Lu + 1 (79%), Ho → uL + 2 (13%)

0.06

MTBH0

606 (2.03)

609 (2.04)

Ho − 1 → Lu (68%), Ho → Lu (32%)

0.13

587 (2.11)

Ho → Lu (51%), Ho − 1 → Lu (25%), Ho − 2 → Lu (23%)

0.30

585 (2.12)

Ho − 2 → Lu (75%), Ho → Lu (17%)

0.14

396 (3.13)

393 (3.15)

Ho − 11 → Lu (42%), Ho − 18 → Lu (25%)

0.14

369 (3.36)

Ho → Lu (68%), Ho − 18 → Lu (15%)

0.09

347 (3.57)

Ho → Lu + 2 (92%)

0.18

310 (4.00)

295 (4.20)

Ho → Lu + 4 (91%)

0.14