Raman spectroscopy study of new thia- and oxazinoquinolinium triodides

Yushina, I. D.; Kolesov, B. A.; Барташевич, Е. В.

doi:10.1039/c5nj00497g

Cited by 38 publications

(25 citation statements)

References 77 publications

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“…Bands at 112 and at 131 cm -1 have been observed in experiment; their location and relative intensity allow them to be assigned to the symmetric and antisymmetric vibrations of triiodide anion. A similar deviation from the selection rule has previously been observed for a nearly symmetric triiodide anion with the I-I bond lengths difference 0.001 Å and non-equivalent intermolecular interactions of terminal iodine atoms [28].…”

Section: Raman Spectra and Calculated Vibration Modessupporting

confidence: 61%

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The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

et al. 2016

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The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide Abstract The crystal structure of (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide, determined at 100 K in the space group C2/c, contains the bridge hydrogen bond [NÁÁÁHÁÁÁN] ? linking two neighboring quinolinium fragments; the distance NÁÁÁN is 2.6927(15) Å . The experimental difference Fourier maps at 293 and 100 K lead to a conclusion about the dynamic nature of the H atom disorder. Calculated vibrational modes obtained for the same compound in the space groups C2/c and Cc are in agreement with the experimental Raman spectrum in the low-frequency region; together, they are consistent with a previous supposition about the dynamic nature of the H atom disorder. We have found that the cation-anion interactions are realized through the charge-assisted iodine-iodine halogen bond.

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Section: Raman Spectra and Calculated Vibration Modessupporting

confidence: 61%

“…We have already observed previously similar behavior of quinolinium polyiodides in this spectral range [28]. Decreasing laser wavelength to 472 nm allows us to obtain the spectrum with 2681 cm -1 vibration band that was assigned to N ?…”

Section: Raman Spectra and Calculated Vibration Modesmentioning

confidence: 77%

The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

et al. 2016

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“…The laser power on the sample surface was about 0.2 µW. We had to take into consideration that due to decreased thermal stability of higher polyiodides [53], the laser power should be thoroughly controlled in order to avoid decomposition under laser explosion. The thermal analysis data have been obtained in the temperature range of 25-700 • C using Netzsch STA F1 equipment at 10 K/min -1 heating rates in corundum crucibles in an air atmosphere.…”

Section: Sample Characterizationmentioning

confidence: 99%

Noncovalent Bonds, Spectral and Thermal Properties of Substituted Thiazolo[2,3-b][1,3]thiazinium Triiodides

et al. 2019

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The interrelation between noncovalent bonds and physicochemical properties is in the spotlight due to the practical aspects in the field of crystalline material design. Such study requires a number of similar substances in order to reveal the effect of structural features on observed properties. For this reason, we analyzed a series of three substituted thiazolo[2,3-b][1,3]thiazinium triiodides synthesized by an iodocyclization reaction. They have been characterized with the use of X-ray diffraction, Raman spectroscopy, and thermal analysis. Various types of noncovalent interactions have been considered, and an S…I chalcogen bond type has been confirmed using the electronic criterion based on the calculated electron density and electrostatic potential. The involvement of triiodide anions in the I…I halogen and S…I chalcogen bonding is reflected in the Raman spectroscopic properties of the I–I bonds: identical bond lengths demonstrate different wave numbers of symmetric triiodide vibration and different values of electron density at bond critical points. Chalcogen and halogen bonds formed by the terminal iodine atom of triiodide anion and numerous cation…cation pairwise interactions can serve as one of the reasons for increased thermal stability and retention of iodine in the melt under heating.

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“…The calculated Raman spectra were visualized in the pseudo‐Voigt functional form. This level of calculations was previously validated by comparison with experimental Raman data for tricyclic quinolinium polyiodides …”

Section: Experimental and Computational Detailsmentioning

confidence: 82%

“…This level of calculations was previously validated by comparison with experimental Raman data for tricyclic quinolinium polyiodides. [19] Results and discussion According to X-ray diffraction data, [13] there are no significant changes in atomic positions of the C, N, S, I atoms at room temperature and at 100 K. Nevertheless, Raman spectra demonstrate several changes in the temperature range from 153 K down to 113 K (Fig. 2a).…”

Section: Experimental and Computational Detailsmentioning

confidence: 92%

Raman spectroscopy and theoretic study of hyperpolarizability effect in diiodobutenyl‐bis‐thioquinolinium triiodide at low temperature

Yushina

Batalov

Барташевич

et al. 2017

J Raman Spectroscopy

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Various structural features, such as proton disorder or noncovalent interactions, determine the existence of switchable nonlinear optical properties under varying external conditions. Thus, for the single crystal of diiodobutenyl‐bis‐thioquinolinium triiodide with the bridge hydrogen atom, previously characterized under ambient conditions by C2/c symmetry, we have measured Raman spectra in the temperature range from 298 K down to 113 K. Variations in low‐wavenumber region of Raman spectra at temperatures below 153 K have been attributed to the change of the bridge hydrogen atom position in the [NHN]+ fragment, thus lowering the crystal symmetry from C2/c to Cc. Quantum chemical calculations in the solid state for noncentrosymmetric Cc structure predict high hyperpolarizability and second‐order electric susceptibilities, comparable to those of modern nonlinear optical materials. This indicates the emergence of nonlinear optical properties in the low‐temperature phase of the studied crystal. Copyright © 2017 John Wiley & Sons, Ltd.

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Raman spectroscopy study of new thia- and oxazinoquinolinium triodides

Abstract: New polyiodides of thia- and oxa-zinoquinolinium derivatives were characterized using Raman spectroscopy and periodic 3D calculations of the Raman intensities. Polarized Raman spectra of the oriented crystals revealed the features of spatial organization in the polyiodide-anion chains.

Cited by 38 publications

References 77 publications

The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

The staple role of hydrogen and halogen bonds in crystalline (E)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide

Noncovalent Bonds, Spectral and Thermal Properties of Substituted Thiazolo[2,3-b][1,3]thiazinium Triiodides

Raman spectroscopy and theoretic study of hyperpolarizability effect in diiodobutenyl‐bis‐thioquinolinium triiodide at low temperature

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