Intramolecular Charge-Transfer State Formation of 4-( N , N -Dimethylamino)benzonitrile in Acetonitrile Solution: RISM-SCF Study
โ Scribed by Minezawa, Noriyuki; Kato, Shigeki
- Book ID
- 127289457
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 123 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
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
The twisted intramolecular charge transfer phenomenon in p-(N,N-dimethylamino)benzonitrile has been studied using Austin model 1 (AMI) semi-empirical calculations. A detailed picture of the twisting process is obtained by calculation of the ground and excited state profiles as a function of twist an
## Abstract The timeโdependent density functional theory (TDDFT) method was carried out to investigate the hydrogenโbonded intramolecular chargeโtransfer (ICT) excited state of 4โdimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond CโกNยท