Umwandlung von Elektronenanregungsenergie

Lippert, E.; Lüder, W.; Moll, F.; Nägele, W.; Boos, H.; Prigge, Helmut; Seibold-Blankenstein, I.

doi:10.1002/ange.19610732103

Cited by 497 publications

(306 citation statements)

References 44 publications

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“…DMABN has become a paradigmatic example for the phenomenon of dual fluorescence, since it fluoresces at two different energies, 1 depending on experimental conditions such as solvent polarity and temperature. 2 The locally excited (LE) band dominates the fluorescence spectra of DMABN in apolar solvent, whereas a low-energy fluorescence band, termed intramolecular charge transfer (ICT), is observed in the presence of polar solvent.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

2017

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The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. AbstractThe ultrafast decay dynamics of 4-(N,N-dimethylamino)benzonitrile (DMABN) following photoexcitation was studied with the ab initio multiple spawning (AIMS) method, combined with GPU-accelerated linear-response time-dependent density functional theory (LR-TDDFT). We validate the LR-TDDFT method for this case and then present a detailed analysis of the first ≈200 fs of DMABN excited-state dynamics. Almost complete nonadiabatic population transfer from S 2 (the initially populated bright state) to S 1 takes place in less than 50 fs, without significant torsion of the dimethylamino (DMA) group.Significant torsion of the DMA group is only observed after the nuclear wavepacket reaches S 1 and acquires locally-excited electronic character. Our results show that torsion of the DMA group is not prerequisite for nonadiabatic transitions in DMABN, although such motion is indeed relevant on the lowest excited state (S 1 ).Curchod, et al. -DMABN -Page 2

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Section: Introductionmentioning

confidence: 99%

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

2017

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“…Some of these substances show dual luminescence observed first by Lippert and coworkers. 1,2 Here, the molecule is excited to a locally exited state (can be characterized by similar geometry and solvation than that of the ground state), however after solvent and structural relaxation an intramolecular charge transfer (ICT) state can be formed in an often reversible reaction. The system emits differently from the two states, the ICT emission commonly shows strong batochromic shift, and the shape and the position of the spectra depend on the nature of the solvent.…”

Section: Introductionmentioning

confidence: 99%

Quantum chemical study of the ground-state alcoholic complexation of selected dual luminescent compounds

Mile¹,

Demeter²,

Tóth³

2009

Molecular Physics

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The ground and excited state features of dual luminescent molecules are strongly influenced by the presence of alcoholic additives. Selected ground state properties of methanol and 1,1,1,3,3,3-hexafluoro-propan-2-ol complexes of 4-aminobenzonitrile, 4-aminopyridine and aniline derivatives are obtained by quantum chemical calculations. The formation enthalpies of the complexes are the most exothermic when the cyano or ring nitrogen interacts by the hydroxyl group of the alcohols. The binding energies are almost doubled when the fluorinated reactant is the hydrogen bond donor. Parallel with the enhancement of the stabilization of the complex, the ground state dipole moment also increases notably with the complex formation. In principle, consideration of this enlargement is essential in interpretation of the solvatochromatic behaviour of the complexed species.

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“…[61]. A dual fluorescence of 4-dimethylaminobenzonitrile (DMABN) was also experimentally detected by Lippert et al [62]. The DMABN was considered the paradigm for investigating dual fluorescence behavior [62][63][64][65][66][67][68][69][70].…”

Section: Introductionmentioning

confidence: 99%

“…A dual fluorescence of 4-dimethylaminobenzonitrile (DMABN) was also experimentally detected by Lippert et al [62]. The DMABN was considered the paradigm for investigating dual fluorescence behavior [62][63][64][65][66][67][68][69][70]. To sum up, in order to understand the nature of BN and its derivatives in hydrogen-donating solvents upon being electronically excited has triggered lots of study, but few works have been carried out on the dynamics of the hydrogen bond in these systems.…”

Section: Introductionmentioning

confidence: 99%

A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives

Wang¹,

Hao²,

Wang³

et al. 2012

Open Physics

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Ê Ú ¼ ÖÙ ÖÝ ¾¼½½ ÔØ ¼ Ù Ù×Ø ¾¼½½ ×ØÖ ØThe relationship between electronic spectral shifts and hydrogen-bonding dynamics in electronically excited states of the hydrogen-bonded complex is put forward. Hydrogen bond strengthening will induce a redshift of the corresponding electronic spectra, while hydrogen bond weakening will cause a blueshift. Time-dependent density function theory (TDDFT) was used to study the excitation energies in both singlet and triplet electronically excited states of Benzonitrile (BN), 4-aminobenzonitrile (ABN), and 4-dimethylaminobenzonitrile (DMABN) in methanol solvents. Only the intermolecular hydrogen bond C≡N· · · H-O was involved in our system. A fairly accurate forecast of the hydrogen bond changes in lowlying electronically excited states were presented in light of a very thorough consideration of their related electronic spectra. The deduction we used to depict the trend of the hydrogen bond changes in excited states could help others understand hydrogen-bonding dynamics more effectively.

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Umwandlung von Elektronenanregungsenergie

Cited by 497 publications

References 44 publications

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

Quantum chemical study of the ground-state alcoholic complexation of selected dual luminescent compounds

A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives

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