Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil

Ivanov, А. Yu.; Rubin, Yu. V.; Egupov, S. A.; Belous, L. F.; Karachevtsev, V. A.

doi:10.1063/1.4811260

Cited by 15 publications

(4 citation statements)

References 37 publications

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“…DFT spectra in the harmonic approximation predict only a single active mode at this frequency. One explanation for the doublet might be line splitting due to Fermi resonance [92][93][94] . A similar observation holds for the spectral region around 1250 cm −1 , where our measurements reveal a rich line profile while DFT only predicts a single line.…”

Section: Discussionmentioning

confidence: 99%

High-resolution vibronic spectroscopy of a single molecule embedded in a crystal

Zirkelbach,

Mirzaei,

Deperasinska

et al. 2021

Preprint

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Vibrational levels of the electronic ground states in dye molecules have not been previously explored at high resolution in solid matrices. We present new spectroscopic measurements on single polycyclic aromatic molecules of dibenzoterrylene embedded in an organic crystal made of para-dichlorobenzene. To do this, we use narrow-band continuous-wave lasers and combine spectroscopy methods based on fluorescence excitation and stimulated emission depletion (STED) to select individual vibronic transitions at a resolution of ∼ 30 MHz dictated by the linewidth of the electronic excited state. In this fashion, we identify several exceptionally narrow vibronic levels in the electronic ground state with linewidths down to values around 2 GHz. Additionally, we sample the distribution of vibronic wavenumbers, relaxation rates, and Franck-Condon factors, both in the electronic ground and excited states for a handful of individual molecules. We discuss various noteworthy experimental findings and compare them with the outcome of DFT calculations. The highly detailed vibronic spectra obtained in our work pave the way for studying the nanoscopic local environment of single molecules. The approach also provides an improved understanding of the vibrational relaxation mechanisms in the electronic ground state, which may help to create long-lived vibrational states for applications in quantum technology.

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Section: Discussionmentioning

confidence: 99%

High-resolution vibronic spectroscopy of a single molecule embedded in a crystal

Zirkelbach,

Mirzaei,

Deperasinska

et al. 2021

Preprint

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“…Для 5BrU мы рассматривали только дикето-форму, как доминирующую структуру для изолированного состояния молекулы [21]. Расчеты показали, что относительные энергии и заселенность конформационных изомеров 5BrdU достаточно близки к параметрам аналогичных изомеров, рассмотренных нами для 2'-дезокси-уридина и тимидина [13,14,22].…”

Section: син-изомер (E=0)unclassified

Spectral and structural features of bio-composite films of graphene oxide and molybdenum disulphide with molecules of 5-bromouracyl and 5-bromo-2’-deoxyuridine

2020

Biophysical Bulletin

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Background: Recently, composite materials based on nanoparticles and biological molecules have been intensively studied due to the unique physicochemical and biophysical properties and prospects of application in various fields of technology, engineering and medicine. Many laboratories conduct experiments with composite materials based on carbon nanoparticles and various 2D nanomaterials in order to create sensitive biosensors based on them, to develop new functional materials for biology and medicine. A wide range of practical applications requires fundamental knowledge about the structure of the created composites, the interaction energy between the components and their spectral characteristics. Objectives: The purpose of the work was to study the structural features of biocomposite films of graphene oxide (GO) and molybdenum disulfide MoS2 with 5-bromouracil (5BrU) and 5-bromo-2'-deoxyuridine (5BrdU) and to obtain information on the interaction between their components based on data from the infrared Fourier spectroscopy and quantum chemical calculations. Materials and methods: For the measurements, a vacuum infrared Fourier spectrometer was used. The composite films were created by the drop casting method based on graphene oxide from GRAPHENEA, an aqueous suspension of MoS2 molybdenum disulfide powder, as well as 5BrU and 5BrdU biomolecules. For the quantum-chemical calculations of model structures the Gaussian 09 and the Firefly 8.0 programs were used. In last one the GAMESS (USA) program code was partially used. Results: The frequencies and intensities of infrared absorption bands of the biocomposite films (5BrU/GO, 5BrU/MoS2, 5BrdU/GO and 5BrdU/MoS2) with different numbers of biomolecules were obtained. The absorption bands of composite films are assigned to the corresponding types of normal vibrations. The interaction energies in model structures are determined. The amorphous (disordered) structure of 5BrU clusters in 5BrU/GO composites at a low concentration of biomolecules has been established. It is shown that the MoS2 composites are more heterogeneous than the GO composites. Conclusions: The absorption band of CO vibrations with a frequency of 1783 cm–1 as well as the bands of the out-of-plane deformation vibrations γNH of 5BrU are sensitive to the structure of 5BrU clusters in composite films. It has been demonstrated that graphene oxide in the composite films affects the conformational equilibrium of 5BrdU. It has been established that structures with stacking between the pyrimidine ring of a nucleoside and the basal plane of graphene oxide are the most energetically favorable.

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“…Infrared absorption spectra of GO were obtained by employing the FTIR spectrometer adapted to isolation of biomolecules in low-temperature matrices and also modi ed for registration of FTIR spectra of inhomogeneous lms with high scattering [14,15]. FTIR spectra of GO lms were observed in the range of 4000-600 cm −1 with apodised resolution of about 3.0 cm −1 .…”

Section: Fourier-transform Infrared (Ftir) Spectroscopy Of Gomentioning

confidence: 99%

Change in the Microviscosity of Erythrocyte Membranes and Proteins in Blood Plasma after Graphene Oxide Addition: The ESR Spectroscopy Study

Karachevtsev

Кartel

Іванов

et al. 2019

Journal of Spectroscopy

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The change in the microviscosity of erythrocyte membranes and the proteins in blood plasma after graphene oxide addition is studied by the ESR spectroscopy exploiting two spin probes with different lipophilic components in the structures. Experiments with charged spin probe 2 embedded into the erythrocyte membrane showed that the introduction of graphene oxide in small concentrations (∼70 μg/ml) into a suspension of erythrocytes did not lead to significant changes in the microviscosity of their membranes. Correlation times of hydrophobic spin probe 1 adsorbed to hydrophobic pockets of plasma proteins demonstrate a gradual slowdown at the graphene oxide injection into blood plasma that indicates a small deformation of the hydrophobic cavity of protein at the adsorption. However, this protein binding with graphene oxide does not cause the displacement of the spin probe from their hydrophobic cavities, which is evidence about small changes in the protein secondary structure. The obtained results indicate the insignificant cytotoxicity effect of small concentrations of graphene oxide for erythrocytes and blood plasma.

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Fermi resonance in Ne, Ar and Kr-matrix infrared spectra of 5-bromouracil

Cited by 15 publications

References 37 publications

High-resolution vibronic spectroscopy of a single molecule embedded in a crystal

High-resolution vibronic spectroscopy of a single molecule embedded in a crystal

Spectral and structural features of bio-composite films of graphene oxide and molybdenum disulphide with molecules of 5-bromouracyl and 5-bromo-2’-deoxyuridine

Change in the Microviscosity of Erythrocyte Membranes and Proteins in Blood Plasma after Graphene Oxide Addition: The ESR Spectroscopy Study

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