We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid.
- Authors
Wang, Dandan; Hao, Ce; Wang, Se; Dong, Hong; Qiu, Jieshan
- Abstract
In the present work, in order to investigate the electronic excited-state intermolecular hydrogen bonding between the chromophore coumarin 153 (C153) and the room-temperature ionic liquid N, N-dimethylethanolammonium formate (DAF), both the geometric structures and the infrared spectra of the hydrogen-bonded complex C153-DAF in the excited state were studied by a time-dependent density functional theory (TDDFT) method. We theoretically demonstrated that the intermolecular hydrogen bond C = O···H-O in the hydrogen-bonded C153-DAF complex is significantly strengthened in the S state by monitoring the spectral shifts of the C=O group and O-H group involved in the hydrogen bond C = O···H-O. Moreover, the length of the hydrogen bond C = O···H-O between the oxygen atom and hydrogen atom decreased from 1.693 Å to 1.633 Å upon photoexcitation. This was also confirmed by the increase in the hydrogen-bond binding energy from 69.92 kJ mol in the ground state to 90.17 kJ mol in the excited state. Thus, the excited-state hydrogen-bond strengthening of the coumarin chromophore in an ionic liquid has been demonstrated theoretically for the first time.
- Subjects
HYDROGEN bonding; IONIC liquids; DENSITY functionals; ATOMS; PHOTOCHEMISTRY; CHROMOPHORES
- Publication
Journal of Molecular Modeling, 2012, Vol 18, Issue 3, p937
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-011-1131-3