Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Jian, Jiwen; Zhang, Haibo; Chen, Cong-Qi; Zhao, Yanying; Zheng, Xuming

doi:10.1002/jrs.4238

Cited by 13 publications

(24 citation statements)

References 54 publications

(116 reference statements)

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“…This means that the corresponding excited state structural dynamics can be revealed through the projection of the gradient of the potential on the ground state normal mode surface if the interested excited state potential energy surface can be approximated in adiabatic picture. To better understand the resonance Raman intensity patterns and the corresponding underlying structural dynamics of 4PMO in acetonitrile and in water, we have carried out TD‐B3LYP computations to predict the A‐band resonance Raman intensity pattern, and the results are shown in Fig. .…”

Section: Resultsmentioning

confidence: 99%

“…Hydrogen‐atom detachment from the N–H group through the repulsive πσ* and/or nσ* states (an electron‐transfer coupled proton‐transfer process), which takes place in about a hundred femtosecond time‐scale, was regarded as a first step of thione → thiol phototautomeric reactions . Resonance Raman in conjunction with quantum mechanical calculations were used to study the ESIPT reactions for several molecular systems. Up to now, the excited state structural dynamics of 4PMO in A‐ and B‐band excitations and in solution phase has not been studied by using resonance Raman spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

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Structural dynamics of 4‐pyrimidone in lower‐lying excited States

Zhao

Pei

et al. 2013

J Raman Spectroscopy

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The structural dynamics of 4-pyrimidone (4PMO) in the A-and B-band absorptions was studied by using the resonance Raman spectroscopy combined with quantum chemical calculations to better understand whether the excited state intramolecular proton-transfer (ESIPT) reaction occurs in Franck-Condon regions or not. The transition barrier for the ground state protontransfer tautomerization reaction between 3(H) (I) and hydroxy (II) was determined to be 165 kJÁmol À1 in vacuum on the basis of the B3LYP/6-311++G(d,2p) level of theory calculations. Two ultraviolet absorption bands of 4PMO were, respectively, assigned as p H !p* L and p H !p* L+1 transitions. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared (IR) measurements, the density-functional theory computations and the normal mode analysis. The A-and B-band resonance Raman spectra of 4PMO were measured in water, methanol and acetonitrile. The structural dynamics of 4PMO was obtained through the analysis of the resonance Raman intensity pattern. We discuss the similarities in the structural dynamics of 4PMO and 2-thiopyrimidone (2TPM), and the results were used to correlate to the intramolecular hydrogen-atomtransfer process as observed by matrix-isolation IR experiments for 4PMO. A variety of NH/CH bend modes + C = O stretch mode mark the hydrogen-detachment-attachment or ESIPT reaction initiated in Franck-Condon region for 4PMO and 2TPM.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural dynamics of 4‐pyrimidone in lower‐lying excited States

Zhao

Pei

et al. 2013

J Raman Spectroscopy

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“…The graft reaction between ) are assigned to the SBR backbone. [30] As for SBR-g-MMI, beyond those peaks ascribed to the SBR backbone, the characteristic peaks belonging to C = C-H of imidazole ring (3,127 cm ) are clearly observed, [25,31] indicate that MMI molecules are successfully grafted onto the SBR chains by the thiol-ene reaction. [32,33] Additionally, XPS was used to further analyze the changed chemical environment of atoms for confirming the reactivity of MMI toward SBR chains.…”

Section: Reactivity Of 2-mercapto-1-methylimidazole Toward Styrene Bumentioning

confidence: 99%

Morphology and performance of styrene butadiene rubber filled with modified graphite nanoplatelet and carbon black

Chen

Lin

Luo

et al. 2016

Polym. Adv. Technol.

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In our work, effects of 2-mercapto-1-methylimidazole modified graphite nanoplatelet (MMI-GN) and carbon black (CB) on static and dynamic mechanical properties of styrene butadiene rubber (SBR) composites were studied. MMI-GN is synthesized by ball-mill process, and the result reveals that π-π interactions existed between MMI and GN. The results demonstrate that the static and dynamic mechanical performances of SBR/CB/MMI-GN composites are significantly improved over these of SBR/CB and SBR/CB/GN composites. Compared with SBR/CB, the tensile strength, tear strength, and modulus at 300% elongation of SBR/CB/MMI-GN-3 are greatly improved by 45%, 27%, and 4%, respectively. And the rolling resistance of SBR/CB/MMI-GN-3 is reduced by 3.7% with remaining almost unchanged in the wet grip property. The superiority of MMI-GN in the enhancement for the overall performance of SBR/CB composites is attributed to the well dispersion of GN throughout the SBR matrix and the enhanced interfacial interactions between GN and the SBR matrix. This work might expedite synthesis of the graphite-based materials for enhancing rubber composites, and enlarge the potential applications of modified graphite to fabricate the high-performance rubber composites.

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“…The structural dynamic of MMI was found to be similar to that of 2-thiopyrimidone in terms of major reaction coordinates, and thus favored the intramolecular proton transfer reaction. [160] Jin and coauthors studied the deep UV resonance Raman spectra of C n F 2n+2 molecules using the excitation of C-C σ-bond. Based on the resonance Raman spectra and theoretically calculated results, it is proposed that the electronic geometry of C n F 2n+2 molecules at the σσ* excited state is displaced along the directions perpendicular and parallel to the C-C skeleton, and the excited C-C bond is not dissociative due to the delocalization of the excited electron in σ* orbital.…”

Section: Coherent Anti-stokes Raman Spectroscopymentioning

confidence: 99%

“…carried out a resonance Raman spectroscopic and DFT investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole (MMI). The structural dynamic of MMI was found to be similar to that of 2‐thiopyrimidone in terms of major reaction coordinates, and thus favored the intramolecular proton transfer reaction . Jin and coauthors studied the deep UV resonance Raman spectra of C n F 2n+2 molecules using the excitation of C–C σ‐bond.…”

Section: Introductionmentioning

confidence: 99%

Recent advances in linear and nonlinear Raman spectroscopy. Part VIII

Nafie

2014

J Raman Spectroscopy

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The goal of this annual review is to provide an overview of advances in the field of Raman spectroscopy as reflected in articles published each year in the Journal of Raman Spectroscopy as well as in trends across related journals that have published papers in the broad field of Raman spectroscopy. The content is obtained from statistical data on article counts obtained from Thomson Reuters ISI Web of Knowledge by year and by subfield of Raman spectroscopy. Additional information is gleaned from presentations at the XXIV International Conference on Raman Spectroscopy in Germany in August 2014 and those featuring Raman scattering at SCIX 2014 organized by the Federation of Analytical Chemistry and Spectroscopy Societies in Reno, Nevada, USA in October 2014. Coverage is also provided for topics from the conference GeoRaman 2014 held in June in St. Louis, Missouri and ECONOS 2014 held in May in Dole, France. Finally, papers published in JRS in 2013 are highlighted and arranged by topics at the frontier of Raman spectroscopy. From these various perspectives, it is clear that Raman spectroscopy is a rapidly expanding field that provides sensitive photonic information of matter at the molecular level in an ever‐widening sphere of novel applications. Copyright © 2014 John Wiley & Sons, Ltd.

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Resonance Raman spectroscopic and density functional theory investigation of the excited state structural dynamics of 2‐mercapto‐1‐methylimidazole

Cited by 13 publications

References 54 publications

Structural dynamics of 4‐pyrimidone in lower‐lying excited States

Structural dynamics of 4‐pyrimidone in lower‐lying excited States

Morphology and performance of styrene butadiene rubber filled with modified graphite nanoplatelet and carbon black

Recent advances in linear and nonlinear Raman spectroscopy. Part VIII

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