Table 1 DFT and TD-DFT calculated transitions from the ground state (S0) to the singlet (S1) and triplet (T1) excited states and BDEs of compounds with N–Cl bond

From: Vibration-mediated long-wavelength photolysis of electronegative bonds beyond S0–S1 and S0–T1 transitions

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Compound

S0 → S1 [nm]

S0 → T1 [nm]

BDE [kcal mol-1]

1e

294

333

46.7

1f

294

363

50.2

1c (NCSA)

277

408

58.2

1g

270

316

60.1

1h

253

333

62.5

1i (NCP)

313 (311)

434 (380)

69.5 (75.3)

1a (NCS)

242 (240)

275 (251)

73.2 (73.2)

  1. DFT and TD-DFT calculations were performed at the (U)M06/6-31 + G* levels of theory. The values given in parentheses are the wavelengths and BDEs calculated at the (U)M06/6-311 + G** levels of theory. BDE bond dissociation energy.
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