Table 2 Computed absorbance (Eabs) and emission wavelength (λabs), oscillator strengths (f) and molecular orbital (MO) compositions for the low-lying excited singlet states of compound PTZON and PTZON-CN−
From: A new phenothiazine-based selective visual and fluorescent sensor for cyanide
State | Eabs/em | λabs/em | f | MO |
|---|---|---|---|---|
PTZON-S1 | 2.1343 | 580.91 | 0.2915 | H-0 --> L+0 (98%) |
PTZON-S2 | 2.5695 | 482.52 | 0.0671 | H-0 --> L+1 (96%) |
PTZON-S3 | 2.9716 | 417.22 | 0.3952 | H-1 --> L+0 (93%) |
PTZON-CN | 2.6879 | 461.26 | 0.1057 | H-0 --> L+0 (99%) |