Electronic Supplementary Information (ESI†) · 1 Electronic Supplementary Information (ESI†)...

1

Electronic Supplementary

Information (ESI†)

Deciphering the Grounds of the Suitability of

Acylhydrazones as Efficient Photoswitches

Miquel Morenoa,*, Ricard Gelaberta and José M. Llucha,b

a Departament de Química. Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain

b Institut de Biotecnologia i de Biomedicina, Universitat Autònoma de Barceloma, 08193, Bellaterra, Barcelona, Spain

* Corresponding author: Prof. Miquel Moreno, Universitat Autònoma de Barcelona.

Tel: +34935812174; E-mail address: [email protected]

Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2019

2

TABLE S1. Comparison of the TDDFT results with the SAC-CI method (in gas phase). The

lowest 5 electronic excited states are posted.

SAC-CI

Compound Isomer S1

S2 S3 S4 S5

ΔEa fb ΔEa fb ΔEa fb ΔEa fb ΔEa fb

2 E 4.7242 0.84 4.9829 0.01 5.0971 0.01 5.2813 0.00 5.6841 0.00

Z 4.9679 0.44 5.0638 0.00 5.1004 0.01 5.2280 0.01 5.7188 0.07

14 E 4.5089 0.65 4.7807 0.01 5.2118 0.01 5.3794 0.04 5.5819 0.26

Z 4.3925 0.46 4.7326 0.00 5.1589 0.02 5.3090 0.05 5.5508 0.13

15 E 4.3670 0.71 4.5017 0.00 5.3286 0.04 5.3502 0.00 5.6391 0.20

Z 4.1994 0.46 4.3423 0.01 5.2034 0.09 5.3207 0.02 5.5138 0.09

TD-DFT (CAM-B3LYP)

Compound Isomer S1

S2 S3 S4 S5

ΔEa fb ΔEa fb ΔEa fb ΔEa fb ΔEa fb

2 E 4.5363 0.90 4.8002 0.02 5.0341 0.00 5.2750 0.01 5.4614 0.00

Z 4.8466 0.44 5.2202 0.00 5.2775 0.01 5.4668 0.06 5.6847 0.14

14 E 4.2504 0.72 4.6074 0.01 5.1791 0.13 5.2785 0.05 5.3065 0.02

Z 4.3951 0.47 4.5854 0.01 5.2632 0.08 5.3019 0.03 5.3663 0.06

15 E 4.1807 0.77 4.4582 0.00 5.2221 0.12 5.4060 0.00 5.7561 0.09

Z 4.2969 0.49 4.4334 0.00 5.1419 0.05 5.2739 0.03 5.3772 0.06 a Excitation energy in eV.

b Oscillator strength

COMMENTARY

SAC-CI results have been obtained with the 6-31G(d,p) basis set whereas CAM-B3LYP

TD-DFT calculations have been found with the larger 6-311+G(d,p). Calculations are for

the ground electronic state optimized geometries at the DFT level. 10 excited states

have been converged in the TD-DFT calculations whereas only 8 states are obtained

within the SAC-CI method. In the Table we analyze the results of just the lowest 5

excited states as the highest ones may not be well converged. It can be seen that no

major differences appear between both levels of calculation. The differences in the

excitation energies between both methods are always well below the 0.35 eV mark,

the value of the largest expected error when using the linear TD-DFT level so these

results confirm, globally, the validity of the TD-DFT calculations in order to analyze the

photochemical properties of acylhydrazones.

3

TABLE S2. Full list of the lowest allowed electronic transitions of the analyzed

acylhydrazones in acetonitrile as obtained from the TDDFT calculations.

Compound E Z T/Aa

λabsb f c λabs

b f c λabsb f c

2 290 1.18 267 0.80 358 0.07

3 293 1.15 298 0.89 - -

11 311 1.00 298 0.77 406 0.54

14 312 0.95 299 0.77 387 0.35

15 304 0.88 294 0.61 - -

18 326 0.83 292 0.49 - -

24 302 0.94 291 0.61 405 0.07

27 293 0.98 288 0.69 397 0.05

32d 310(295) 0.01(1.20) 310(278) 0.00(0.67) - -

36 316 0.98 284 0.79 435 0.45

38 301 0.44 293 0.06 - - aT/A stands for the tautomer or the anion when available in the compound. See main

text for details.

b Maximum of the absorption wavelength (vertical transition) in nm.

cOscillator strength.

d Transition to S1 has a null oscillator strength. The values within parenthesis

correspond to the clearly allowed transition to S2.

4

TABLE S3.Comparison of results in gas phase and in condensed (acetonitrile) medium

for some selected acylhydrazones.

Compound E Z ΔEEZc

Gas phase Acetonitrile Gas phase Acetonitrile Gas phase Acetonitrile

λabsa f b λabs

a f b λabsa f b λabs

a f b

2 273 0.90 290 1.18 256d 0.44 267 0.80 4.22 4.50

3 277 0.87d 293 1.15 288d 0.59 298 0.89 0.91 –0.33

11 290 0.77 311 1.00 283 0.47 298 0.77 3.46 4.65

14 292 0.72 312 0.95 282 0.47 299 0.77 3.48 4.64

15 297 0.77 304 0.88 289 0.49 294 0.61 4.13 4.48

18 314 0.61 326 0.83 279 0.23 292 0.49 1.65 2.47

32 279d 0.76 287d 1.20 269e 0.35 278d 0.67 6.87 5.79

36 295 0.70 316 0.98 270 0.47 284 0.79 1.11 2.68 a Maximum of the absorption wavelength (vertical transition) in nm.

b Oscillator strength.

c E(Z)-E(E) in kcal/mol

dTransition to S1 has a null oscillator strength. The given values correspond to the

clearly allowed transition to S2.

e Transition to S1 has a null oscillator strength. The given values correspond to the

lowest clearly allowed transition to S4.

COMMENTARY:

In gas phase the differences in energy between the ground and first singlet excited

electronic states are always higher. This probably reflects the fact that the excited sate

has a larger polarity because the electronic transition involves some intramolecular

charge transfer as seen in the shape of the frontier molecular orbitals posted in the

next section. Usually the λabs for the Z isomer is lower as compared with the (more

stable) E structure, a result that reflects the less planar geometry (and so the less

extended π system) of the more congested Z isomer. At any rate the differences

between gas and condensed phase are not important and the same ordering is usually

maintained between the E and Z results and also along the whole family of

compounds.

5

TABLE S4. Shape of the molecular orbitals involved in the lowest allowed

electronic excitation for each analyzed acylhydrazone.

Compound E Z

2

HOMO LUMO HOMO LUMO

3

HOMO LUMO HOMO LUMO

11

HOMO LUMO HOMO LUMO 14


HOMO LUMO HOMO LUMO

18

HOMO LUMO HOMO LUMO

6

24



HOMO LUMO HOMO-1 LUMO 36

HOMO LUMO HOMO LUMO

38

HOMO LUMO HOMO-1 LUMO

COMMENTARY:

For the E isomers all the molecular orbitals involved in the electronic excitations are

clearly of π type. This classification is not so crystalline for the Z isomers as now in

some cases, due to the steric hindrance, the optimized geometry is far from planar as

seen in the next section.

7

Geometries and Cartesian Coordinates of all the relevant structures

theoretically calculated.

Compound 2. Isomer E. S0

6 -2.127966 1.407448 0.138784

1 -1.074998 1.326711 0.425154

1 -1.222838 -0.852412 0.276225

6 -2.884448 -1.998314 -0.159874

7 -2.828567 0.373654 -0.105066

7 -2.198199 -0.828104 -0.000078

8 -4.088364 -2.045289 -0.345867

6 -2.681795 2.761710 0.050874

6 -1.852422 3.844697 0.341527

6 -4.009917 2.998190 -0.315543

6 -2.338065 5.143634 0.269387

1 -0.821013 3.668105 0.625819

6 -4.491673 4.293810 -0.386789

1 -4.654627 2.158747 -0.542256

6 -3.657896 5.370583 -0.094798

1 -1.684910 5.977027 0.497580

1 -5.522040 4.469564 -0.671650

1 -4.039407 6.382881 -0.152167

6 -2.043056 -3.232848 -0.074757

6 -2.644164 -4.395208 0.404214

8

6 -0.711229 -3.266729 -0.485318

6 -1.917009 -5.571734 0.493334

1 -3.682765 -4.363604 0.707607

6 0.011779 -4.449243 -0.405914

1 -0.236001 -2.385340 -0.898870

6 -0.587333 -5.600252 0.088376

1 -2.387578 -6.468809 0.876649

1 1.042515 -4.471429 -0.737448

1 -0.020385 -6.521084 0.152665

Compound 2. Isomer Z. S0

6 -1.761788 1.295557 0.404077

1 -0.965425 -1.061191 0.171828

6 -2.765737 -2.071697 0.185146

7 -2.518970 0.269735 0.446393

7 -1.970382 -0.960751 0.240679

8 -3.982950 -2.019827 0.163665

6 -2.023759 -3.369558 0.120877

6 -2.619054 -4.423408 -0.569919

6 -0.795627 -3.566861 0.750495

6 -1.984363 -5.652758 -0.649941

1 -3.579274 -4.265800 -1.044183

6 -0.167636 -4.803053 0.679427

1 -0.334333 -2.774682 1.327929

9

6 -0.757185 -5.844213 -0.025004

1 -2.447343 -6.464148 -1.198018

1 0.780096 -4.953297 1.181466

1 -0.263716 -6.806880 -0.082424

1 -2.264914 2.227453 0.647700

6 -0.314434 1.384686 0.109792

6 0.473208 2.216882 0.907952

6 0.277993 0.717007 -0.964877

6 1.830918 2.349945 0.661212

1 0.016017 2.758798 1.727972

6 1.635244 0.862129 -1.217385

1 -0.323882 0.107612 -1.628425

6 2.415343 1.670342 -0.401079

1 2.432826 2.990675 1.293946

1 2.081621 0.346563 -2.058819

1 3.474831 1.779330 -0.598328

Compound 2.Conical Intersection.

6 -1.109773 0.920957 0.882487

1 -0.976151 -1.630566 1.249367

6 -2.179380 -2.282644 -0.316698

7 -1.889377 -0.040983 0.365585

7 -1.592389 -1.341361 0.497114

8 -2.893859 -1.925569 -1.230004

10

6 -1.913622 -3.709049 0.025350

6 -2.009079 -4.637176 -1.003053

6 -1.600206 -4.146772 1.305509

6 -1.775186 -5.982503 -0.762608

1 -2.265646 -4.289070 -1.994592

6 -1.372930 -5.495754 1.547062

1 -1.563787 -3.456057 2.138687

6 -1.454166 -6.413348 0.513753

1 -1.844999 -6.697182 -1.573326

1 -1.137467 -5.828712 2.549974

1 -1.273255 -7.463884 0.703920

1 -1.395043 1.300486 1.860324

6 -0.025910 1.553851 0.179963

6 0.741377 2.533068 0.835988

6 0.347434 1.210152 -1.134190

6 1.814115 3.140753 0.207712

1 0.462352 2.822945 1.842139

6 1.433957 1.825367 -1.747816

1 -0.224228 0.469589 -1.672341

6 2.169840 2.787778 -1.085835

1 2.378675 3.907992 0.724112

1 1.710030 1.546175 -2.757574

1 3.015998 3.260107 -1.568856

11

Compound 2.Anion.

6 -1.62867 1.16254 0.59612

6 -2.69788 -2.08349 0.23036

7 -2.36996 0.11243 0.61716

7 -1.80062 -1.09648 0.34934

8 -3.94506 -2.01254 0.24617

6 -2.06743 -3.44575 0.02556

6 -2.8741 -4.50687 -0.38141

6 -0.70962 -3.68492 0.24189

6 -2.34096 -5.77462 -0.57618

1 -3.92814 -4.31974 -0.54206

6 -0.17469 -4.9526 0.05636

1 -0.08026 -2.86561 0.56135

6 -0.98805 -6.00241 -0.35621

1 -2.98235 -6.58686 -0.89865

1 0.88086 -5.1232 0.23502

1 -0.56973 -6.99137 -0.50332

1 -2.15569 2.07968 0.85638

6 -0.20295 1.36915 0.29017

6 0.28248 2.67826 0.42969

6 0.69414 0.37854 -0.13381

6 1.60573 2.99106 0.16523

1 -0.39668 3.45999 0.75314

6 2.02032 0.69625 -0.40059

12

1 0.3284 -0.62991 -0.24536

6 2.48435 1.99698 -0.25245

1 1.95318 4.01078 0.28366

1 2.69831 -0.08384 -0.72804

1 3.52048 2.23595 -0.46113


6 -1.619559 -0.613397 -0.163492

1 -1.352738 -1.645754 -0.399816

1 0.814517 -1.039075 -0.276698

6 1.555266 0.811513 0.138672

7 -0.749990 0.292580 0.036421

7 0.549444 -0.080891 -0.057235

8 1.396647 1.988588 0.407155

6 -3.059211 -0.324320 -0.087975

6 -3.550126 0.947125 0.204281

6 -5.173434 -1.179643 -0.267919

6 -4.919700 1.131884 0.255601

1 -2.860409 1.760220 0.384336

6 -5.753539 0.047877 0.014966

1 -5.793688 -2.048632 -0.461148

1 -5.333217 2.107390 0.480085

1 -6.830668 0.147386 0.044922

6 2.922996 0.198820 -0.009770

13

6 4.046035 0.992706 0.162987

6 4.180385 -1.657818 -0.440065

6 5.293464 0.402843 0.020545

1 3.930284 2.040624 0.401835

6 5.364153 -0.946348 -0.286441

1 4.198776 -2.715151 -0.680393

1 6.195305 0.988535 0.147502

1 6.316021 -1.446739 -0.406558

7 -3.857067 -1.371692 -0.320528

7 2.981849 -1.100748 -0.305403


6 -2.050325 1.779434 0.076647

1 -0.181228 0.125322 -0.033248

6 1.441439 1.421599 0.055243

7 -0.808715 2.086205 0.098119

7 0.119312 1.101887 0.032697

8 1.881291 2.555378 0.131701

6 2.352166 0.224442 -0.024676

6 3.725425 0.419820 -0.010605

6 2.581685 -2.041232 -0.176920

6 4.548775 -0.693618 -0.084940

1 4.122096 1.423041 0.057146

6 3.968142 -1.948844 -0.169765

14

1 2.094517 -3.008146 -0.242286

1 5.625852 -0.582093 -0.076708

1 4.571401 -2.845237 -0.229650

1 -2.720173 2.632056 0.133191

6 -2.708166 0.465332 -0.011844

6 -4.102012 0.417816 -0.016203

6 -4.730557 -0.812869 -0.099082

1 -4.675296 1.334015 0.044611

6 -2.571531 -1.820812 -0.164682

6 -3.952236 -1.958101 -0.175050

1 -5.811470 -0.877373 -0.104317

1 -1.929538 -2.693072 -0.222489

1 -4.399880 -2.940835 -0.241185

7 1.785410 -0.979896 -0.106071

7 -1.958221 -0.643775 -0.085403

Compound 3. Conical Intersection

6 -2.047754 1.498411 -0.645020

1 0.327321 0.536286 -1.321267

6 1.285399 0.930964 0.436012

7 -0.835026 1.728407 -0.163448

7 0.256897 1.056778 -0.455245

8 1.319910 1.503538 1.505892

6 2.391513 0.047101 -0.073658

15

6 3.543655 -0.099977 0.678331

6 3.143007 -1.382845 -1.690800

6 4.540415 -0.936446 0.192261

1 3.646854 0.431847 1.613653

6 4.339381 -1.587793 -1.012676

1 2.950139 -1.880664 -2.634774

1 5.457772 -1.074639 0.750513

1 5.089790 -2.247082 -1.428628

1 -2.452143 2.110106 -1.447913

6 -2.845266 0.459675 -0.014716

6 -4.198961 0.284863 -0.369828

6 -4.890483 -0.774957 0.169212

1 -4.669926 0.986161 -1.048168

6 -2.887952 -1.396708 1.306637

6 -4.224675 -1.639589 1.037542

1 -5.935910 -0.931438 -0.071613

1 -2.349716 -2.034356 2.001028

1 -4.732198 -2.486953 1.478925

7 2.187993 -0.580858 -1.233320

7 -2.191872 -0.379389 0.795298


6 -1.620793 -0.630874 -0.167460

1 -1.274537 -1.636835 -0.398433

16

1 0.790139 -0.952866 -0.256875

6 1.569404 0.900146 0.158748

7 -0.735073 0.376257 0.055369

7 0.509819 0.010006 -0.036261

8 1.376985 2.079248 0.427875

6 -2.989198 -0.386480 -0.102595

6 -3.498074 0.918838 0.197511

6 -5.120493 -1.225607 -0.278753

6 -4.859753 1.110063 0.250260

1 -2.799425 1.724292 0.375778

6 -5.700864 0.027824 0.010056

1 -5.768012 -2.077122 -0.467847

1 -5.268103 2.087601 0.475193

1 -6.777915 0.128088 0.040187

6 2.883867 0.256256 0.003565

6 4.048863 1.006490 0.166069

6 4.071000 -1.651637 -0.437872

6 5.266738 0.368012 0.012771

1 3.979559 2.058495 0.405502

6 5.285017 -0.985936 -0.294901

1 4.048906 -2.709257 -0.677959

1 6.191846 0.918352 0.131498

1 6.215718 -1.522407 -0.423079

7 -3.830815 -1.448627 -0.338233

7 2.896988 -1.054440 -0.294247

17


6 -1.666653 -0.557525 -0.307812

1 -1.409346 -1.454184 -0.877913

1 0.722696 -0.989849 -0.548952

6 1.544365 0.638630 0.419358

7 -0.777175 0.204464 0.193952

7 0.519544 -0.157197 -0.007336

8 1.369717 1.723284 0.947810

6 2.911763 0.082526 0.174671

6 3.181878 -1.285121 0.180185

6 3.951622 0.987251 -0.030438

6 4.476797 -1.739847 -0.029117

1 2.396678 -2.004642 0.378818

6 5.241540 0.530549 -0.250290

1 3.736074 2.047954 -0.019158

6 5.505963 -0.834325 -0.250228

1 4.681568 -2.803139 -0.012076

1 6.042885 1.239271 -0.419689

1 6.515117 -1.191309 -0.416566

6 -3.078827 -0.283862 -0.152186

6 -4.106136 -1.038804 -0.648147

16 -3.678280 1.091837 0.720320

6 -5.386214 -0.512669 -0.327725

1 -3.947579 -1.941520 -1.223149

18

6 -5.307170 0.631051 0.404832

1 -6.320038 -0.965893 -0.629212

1 -6.116240 1.237206 0.782672


6 -1.421658 -0.862276 -0.188358

1 -2.441782 -0.497127 -0.107233

1 1.079966 -1.057059 -0.581941

6 1.728310 0.581966 0.471520

7 -0.539410 -0.003077 0.152950

7 0.783454 -0.321294 0.048460

8 1.445012 1.633223 1.014369

6 3.145068 0.171794 0.222317

6 3.552245 -1.161161 0.197131

6 4.088478 1.182084 0.044617

6 4.887226 -1.477095 -0.015517

1 2.843261 -1.960736 0.373609

6 5.418637 0.863842 -0.178798

1 3.766111 2.214801 0.079791

6 5.819937 -0.466929 -0.209368

1 5.198778 -2.514274 -0.022174

1 6.144560 1.653884 -0.326953

1 6.860610 -0.715894 -0.378302

19

6 -1.328578 -2.232488 -0.670681

6 -2.388294 -2.901948 -1.226348

16 0.059337 -3.280531 -0.579139

6 -2.084704 -4.235486 -1.595997

1 -3.357786 -2.441948 -1.363776

6 -0.798964 -4.576243 -1.308547

1 -2.792507 -4.913726 -2.050951

1 -0.302013 -5.520299 -1.470044

Compound 11.Tautomer. S0

6 -3.067974 -0.138005 -1.017450

1 -4.128089 -0.260106 -1.209494

6 -1.104488 2.512326 -0.037365

7 -2.680084 1.062227 -0.708705

7 -1.380262 1.259774 -0.499381

8 -1.914131 3.373449 0.322822

6 0.370482 2.808392 0.054923

6 1.332526 2.020554 -0.577372

6 0.785523 3.922504 0.782772

6 2.679932 2.341537 -0.482550

1 1.014309 1.161119 -1.150971

6 2.132411 4.239898 0.886657

1 0.034775 4.534543 1.265942

20

6 3.084115 3.449808 0.252505

1 3.417082 1.725803 -0.984510

1 2.441217 5.105063 1.461578

1 4.136263 3.697819 0.329052

6 -2.234281 -1.304785 -1.119084

6 -0.928390 -1.578621 -0.892831

16 -3.056005 -2.861885 -1.554207

6 -0.548156 -2.958656 -1.113158

1 -0.253016 -0.803866 -0.570719

6 -1.531867 -3.768361 -1.517270

1 0.462869 -3.313164 -0.962390

1 -1.544640 -4.823552 -1.734092

1 -3.189682 -2.673095 -2.888581


6 -1.195642 -0.956433 -0.877455

1 -1.688157 -0.431866 -1.693122

1 1.212867 -0.479831 -1.284826

6 1.872749 0.106235 0.597285

7 -0.385661 -0.229452 -0.045425

7 0.930334 -0.287343 -0.330738

8 1.556630 0.481492 1.709086

6 3.292496 0.044877 0.141467

6 3.722613 -0.716597 -0.946351

21

6 4.225195 0.778987 0.872514

6 5.063005 -0.726328 -1.303479

1 3.034017 -1.336812 -1.505935

6 5.563257 0.769730 0.512463

1 3.885110 1.359402 1.720154

6 5.983916 0.018947 -0.578546

1 5.388929 -1.324354 -2.145282

1 6.278823 1.347869 1.083897

1 7.029516 0.009982 -0.861356

6 -1.531197 -2.310494 -0.636039

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22

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23

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24


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26

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27

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28

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29

8 4.772782 -0.066325 1.626042

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30

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31

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32


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33

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34

6 4.334115 -1.594281 1.065287

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35


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36

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37

6 4.520291 -1.579072 -0.003868

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38


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39

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7 5.430456 -0.717336 -0.243209

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40

6 -1.313266 -2.235666 -0.684252

6 -2.225112 -3.275276 -0.733221

6 -1.715139 -4.257786 -1.606810

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41

1 2.811606 -1.868600 0.347221

6 5.399051 0.878056 0.005879

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