Table 9 Experimental and Computed excitation energies (in eV), electronic transition configurations, and oscillator strengths a (ƒ) for the optical transitions of the absorption bands in the UV-vis. regions (involving HOMOs) of the compound CCPC at the CAM-B3LYP/6-311 + + G (d, p).

From: Experimental, spectroscopic, thermodynamic, and DFT study of a novel cyanomethylchrome nopyridinecarbonitrile (CCPC)

Medium

Transition

Excitation energies

Type of transition

\(\:{\varvec{\lambda\:}}_{\varvec{m}\varvec{a}\varvec{x}/\mathbf{n}\mathbf{m}}\)

\(\:\varvec{T}\varvec{h}\:\varvec{a}\varvec{n}\varvec{d}\:\)

Ex.

Oscillator strengths (ƒ)

Configuration composition corresponding transition orbital

Gas phase

S0—> S1

4.35

n-π*

300

0.2273

-0.21 (49 ->51); -0.16 (49 ->53); 0.64 (50 ->51)

S0—> S2

5.65

π-π*

230

0.1352

-0.26 (49 ->51); 0.40 (50 ->52); 0.43 (50 ->53);

0.12(50 ->55); -0.12(50 ->56)

S0—> S3

5.90

π-π*

210

0.4707

-0.20 (47 ->51); 0.21 (49 ->52); 0.54 (49 ->53);

0.17 (50 ->51); 0.16 (50 ->54); 0.11 (50 ->56)

S0—> S4

6.09

π-π*

200

0.1418

0.19 (47 ->51); 0.16 (47 ->53); 0.13 (49 ->53);

0.20 (50 ->53); 0.58 (50->56)

S0—> S5

6.40

π-π*

190

0.2892

0.61 (47 ->51); -0.23 (49 ->53); -0.17 (50 ->56)

Ethanol

S0—> S1

4.33

n-π*

290

360

0.2416

-0.16 (49 ->51); 0.11 (49 ->52);

-0.13 (49 ->53); 0.65 (50 ->51)

S0—> S2

4.85

n-π*

260

310

0.1769

0.63 (49 ->51); 0.15 (50 ->51);

-0.16 (50 ->52); 0.19 (50 ->53)

S0—> S3

5.80

π-π*

220

235

0.8833

0.16 (49 ->51); -0.25 (49 ->52); 0.31 (49 ->53);

0.14 (50 ->51); 0.36 (50 ->52); -0.13 (50 ->53)

S0—> S4

5.85

π-π*

210

0.1536

0.10 (45 ->51); 0.17 (49 ->52); 0.31(49 ->53);

-0.23 (50 ->52); 0.38 (50 ->55); -0.13 (50 ->56)

S0—> S5

6.30

π-π*

195

0.2894

0.46 (47 ->51); -0.22 (48 ->51); 0.15 (49 ->52)

-0.22 (49 ->53); -0.36 (50 ->56)

Dioxane

S0—> S1

4.38

n-π*

295

380

0.2779

-0.18(49 ->51); -0.14(49 ->53);

0.65 (50 ->51)

S0—> S2

4.91

n-π*

265

315

0.1882

0.61(49 ->51); 0.18(50 ->51);

0.26(50 ->53)

S0—> S3

5.78

π-π*

225

255

0.5596

-0.27(49 ->51); -0.12(49 ->53);

0.20(50 ->52); 0.58(50 ->53)

S0—> S4

5.90

π-π*

215

0.1979

0.38(49 ->53); -0.11(49 ->54); -0.35(50 ->52);

0.18(50 ->53); -0.19(50 ->55); 0.21(50 ->56)

S0—> S5

6.36

π-π*

200

0.2654

0.59(47 ->51); -0.20(49 ->53);

0.11(49 ->56); 0.26(50 ->56)

Back to article page