Experimental and theoretical spectroscopic studies of ortho derivatives of methyl p-dimethylaminobenzoate

Aleksiejew, Marek; Heldt, J.

doi:10.1016/j.jlumin.2008.09.019

Cited by 23 publications

(19 citation statements)

References 27 publications

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“…Considering the above facts we suppose that the C band of the Mo-HxB absorption spectrum consists of two bands, each belonging to a different spatial structure of the parent molecule [13,24]. Scrupulous spectroscopic studies of this molecule in solutions which favour establishment of different microstructures in their nearest neighbourhood will be a subject of a future paper [42]. For this reason the long wavelength absorption profile of Mo-HxB has been decomposed into two bands using the Gauss deconvolution procedure (see Fig.…”

Section: Ortho-substituted Derivatives Of Mbmentioning

confidence: 99%

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Experimental and theoretical studies of electronic energy states of methyl benzoate derivatives

Aleksiejew¹,

Heldt²

2007

Journal of Luminescence

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Section: Ortho-substituted Derivatives Of Mbmentioning

confidence: 99%

“…This ratio depends on the excitation wavelength and properties of the solvent. For compounds under study detailed analysis of such behaviour will be presented in next our paper [42].…”

Section: Article In Pressmentioning

confidence: 99%

Experimental and theoretical studies of electronic energy states of methyl benzoate derivatives

Aleksiejew¹,

Heldt²

2007

Journal of Luminescence

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“…Here again, the charge transfer was proved by monitoring the location of the frontier orbitals and the dipole moments in the ground and excited states. In Figure 4.15 the HOMO and LUMO orbitals of methyl p-dimethylaminobenzoate at the planar and twisted geometry are presented [207]. The charge separation appears only for the twisted conformation, confirmed by the large dipole moment in the TICT state (12.43 D versus 6.16 D in the LE state and 4.00 D in S 0 ).…”

Section: H-bond-induced Changes In the Excited-state Propertiesmentioning

confidence: 89%

“…Temperature effects were useful in evidencing the presence of excited-state H-bonds. Two kinds of experiment are reported in the literature data: measurements in an interval of temperatures around room temperature [36,115,134,[144][145][146][147] and measurements in glassy solutions at 77 K [29,83,120,148].…”

Section: Other Experimental Parameters (Temperature Excitation Wavelmentioning

confidence: 99%

“…Quite recently, conical intersections for solute-water complexes started to be studied [155][156][157]212]. They can give important information on the mechanism of excited-state deactivation by non-radiative processes, in conjunction with [207]. Copyright Elsevier the calculation of the MEP followed by the molecule starting with the FC state, passing through the S 1 minimum, a TS (if this is the case) and then deactivating to S 0 through the CI.…”

Section: H-bond-induced Changes In the Excited-state Propertiesmentioning

confidence: 99%

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Solute–Solvent Hydrogen Bond Formation in the Excited State. Experimental and Theoretical Evidence

Matei

Ionescu

Hillebrand

2010

Hydrogen Bonding and Transfer in the Excited State

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Hydrogen bonds (H-bonds) are of great importance in biological systems, as they are responsible for the secondary structure of proteins and nucleic acids and are also involved in the mechanisms of enzyme catalysis. Supramolecular chemistry makes use of H-bonds in building up novel compounds of various architectures.The identification of these interactions and the analysis of their influence on the photophysical properties are also important in designing new fluorophores for different applications, the processes involved being rather complex in nature and often only partially understood.The main feature reflecting H-bond interaction in both the ground and excited states is the solvatochromic effect on the absorption and fluorescence spectra. This implies that changes in the solvent nature or composition produce shifts in the position, shape and intensity of the spectral bands. The source of solvatochromic shifts is the different solvation of the ground and excited states: depending on the relative stabilization of these states by solvents, bathochromic (positive)or hypsochromic (negative)shifts of the maximum of the band can be observed experimentally. Thus, such changes are indicative of the interactions occurring between the solute and the solvent in its immediate vicinity. The solute-solvent interactions are classified into:1. non-specific interactions caused by polarity/polarizability effects; 2. specific interactions, such as H-bonds.

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Time‐dependent density functional theory study on the hydrogen bonding‐induced twisted intramolecular charge‐transfer excited states of 2‐(4′‐N,N‐dimethylaminophenyl)imidazo[4,5‐b]pyridine

et al. 2010

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In this work, the time-dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen-bonded intramolecular charge-transfer excited state of 2-(4'-N,N-dimethylaminophenyl)imidazo[4,5-b]pyridine (DMAPIP) in methanol (MeOH) solvent. All the geometric conformations of the ground state and locally excited (LE) state and the twisted intramolecular charge-transfer (TICT) state for isolated DMAPIP and its hydrogen-bonded complexes have been optimized. At the same time, the absorption and fluorescence spectra of DMAPIP and the hydrogen-bonded complexes in different electronic states are also calculated. We theoretically demonstrated for the first time that the intermolecular hydrogen bond formed between DMAPIP and MeOH can induce the formation of the TICT state for DMAPIP in MeOH solvent. Therefore, the two components at 414 and 506 nm observed in the fluorescence spectra of DMAPIP in MeOH solvent were reassigned in this work. The fluorescence peak at 414 nm is confirmed to be the LE state. Furthermore, the red-shifted shoulder at 506 nm should be originated from the hydrogen-bonded TICT excited state.

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Experimental and theoretical spectroscopic studies of ortho derivatives of methyl p-dimethylaminobenzoate

Cited by 23 publications

References 27 publications

Experimental and theoretical studies of electronic energy states of methyl benzoate derivatives

Experimental and theoretical studies of electronic energy states of methyl benzoate derivatives

Solute–Solvent Hydrogen Bond Formation in the Excited State. Experimental and Theoretical Evidence

Time‐dependent density functional theory study on the hydrogen bonding‐induced twisted intramolecular charge‐transfer excited states of 2‐(4′‐N,N‐dimethylaminophenyl)imidazo[4,5‐b]pyridine

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