Density Functional Study of Excited Charge Transfer State Formation in 4-( N , N -Dimethylamino)benzonitrile
✍ Scribed by Parusel, Andreas B. J.; Köhler, Gottfried; Grimme, Stefan
- Book ID
- 125996898
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 113 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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## Abstract The time‐dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen‐bonded intramolecular charge‐transfer (ICT) excited state of 4‐dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond C≡N·
Van der Waals complexes consisting of 4-( N-N-dimethylamino)benzonitrile and a polar molecule such as Hz0 and CFsH were produced in a free jet. The laser-induced fluorescence spectra of their O-O bands showed blue-shifts in contrast to the van der Waals complexes with rare-gas atoms. Their emission
The rate of formation of the intramolecular charge-transfer state of 4-(N,N-dimethylamino)benzonitrile (DMABN) has been determined in supercritical CFsH using a fast single-photon counting technique. The rate constant increases rapidly with increasing CFIH density, indicating the importance of the p